GENERAL INFO
Title:
Deprotonation_ax_with_triphenylguanidine
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/193248
Program:
Gaussian 09 ES64L-G09RevD.01
Author:
Artus Suarez, Lluis
Formula:
C24H28N4O2
Calculation type:
Geometry optimization TS
Method(s):
RM06
Temperature
373.150 K
Pressure
30.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1300.01218367
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.2846
1.9685
-2.1771
5.1935
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-164.8757
-177.7412
-168.5185
-12.4241
-5.7980
1.1015
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1300.01218367
Eh
Zero-point correction
0.480787
Eh
Thermal correction to Energy
0.521109
Eh
Thermal correction to Enthalpy
0.522291
Eh
Thermal correction to Gibbs Free Energy
0.403806
Eh
Sum of electronic and zero-point Energies
-1299.531397
Eh
Sum of electronic and thermal Energies
-1299.491074
Eh
Sum of electronic and thermal Enthalpies
-1299.489893
Eh
Sum of electronic and thermal Free Energies
-1299.608378
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-1155.4817
24.7486
30.8171
40.7512
43.4220
51.7002
53.3177
63.0689
73.1674
74.7309
86.3772
88.8090
129.5983
138.2779
141.3802
167.8184
181.8855
217.7388
233.3312
238.3212
260.1556
262.0690
295.6732
346.7457
353.5486
368.6885
381.0262
407.7424
418.0315
418.7810
419.8438
451.6354
458.7429
486.2021
487.8516
499.1776
513.9520
516.0251
525.4406
543.8557
595.4994
614.7038
618.6922
620.1664
626.2082
651.9209
688.2731
700.2295
700.9424
707.0089
740.2242
758.8404
763.1217
786.6166
797.3538
837.3664
839.3711
841.4978
845.8897
847.2260
851.5614
884.1852
893.1219
897.9862
907.8833
917.1458
925.4299
972.9066
974.7420
976.1036
981.0146
986.6750
989.3104
989.5254
1000.9909
1002.3004
1004.3454
1028.6493
1037.3195
1046.8484
1048.9249
1050.4104
1053.4180
1057.4551
1060.5336
1092.8980
1097.5549
1104.6186
1134.7177
1142.9569
1143.5812
1144.5288
1155.7300
1170.6154
1171.8191
1174.5340
1175.5628
1202.4716
1247.2963
1251.1161
1267.4892
1269.1436
1294.6127
1306.9414
1308.4196
1317.0460
1320.1130
1326.3817
1333.3719
1339.8765
1356.8256
1360.7615
1362.5604
1368.0990
1375.6282
1377.3095
1403.1403
1411.0800
1428.4175
1431.0796
1442.4544
1443.7484
1445.2260
1454.6697
1457.6615
1468.3446
1475.8211
1494.2267
1502.5083
1511.0139
1513.9973
1518.6976
1532.5511
1577.7470
1628.5850
1632.0990
1649.7126
1651.3653
1661.8152
1667.7629
1688.3479
2878.6203
2928.7137
2952.1614
2971.2739
2992.1123
3050.2504
3055.7898
3116.1655
3117.4368
3121.0482
3136.2169
3162.0946
3165.1098
3169.3068
3171.2150
3174.0887
3176.5488
3176.9022
3181.0160
3183.0675
3184.8547
3192.3703
3194.3884
3195.8441
3197.9359
3199.5280
3595.9783
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.2846
1.9685
-2.1771
5.1935
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-164.8757
-177.7412
-168.5185
-12.4241
-5.7980
1.1015
Report data
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