GENERAL INFO
Title:
Deprotonation_eq_with_triphenylguanidine
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/193249
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:
-1300.00812071
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.7009
1.8559
-2.3521
4.7617
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-161.9354
-178.0881
-168.7663
-9.6635
-7.0421
0.1841
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1300.00812071
Eh
Zero-point correction
0.481062
Eh
Thermal correction to Energy
0.521479
Eh
Thermal correction to Enthalpy
0.522661
Eh
Thermal correction to Gibbs Free Energy
0.402037
Eh
Sum of electronic and zero-point Energies
-1299.527059
Eh
Sum of electronic and thermal Energies
-1299.486642
Eh
Sum of electronic and thermal Enthalpies
-1299.485460
Eh
Sum of electronic and thermal Free Energies
-1299.606084
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-1172.1218
14.4925
27.2162
30.7488
37.7826
41.1519
55.2969
56.9986
62.3852
66.6911
75.4015
79.8892
131.0825
135.0677
136.0490
165.9804
200.0818
214.3460
222.1730
228.3254
263.3235
294.5568
317.0521
338.6308
354.5206
367.7247
408.1603
412.9876
413.2065
416.5287
419.3278
457.1689
462.8364
486.0499
492.2644
499.5607
513.9036
521.7158
522.3824
541.8695
597.2375
618.6673
620.1799
621.2972
628.0080
654.3280
691.3102
696.0979
698.4079
707.3312
740.6896
757.6373
762.0742
766.9694
785.5603
832.6156
833.0723
834.2319
840.7416
847.5463
849.9196
883.5787
891.7321
895.1233
902.0476
914.5064
916.7880
970.5164
972.6941
978.0484
978.4699
986.2088
990.3212
990.4372
1000.1058
1001.7940
1003.8266
1028.6290
1037.8678
1041.5418
1048.3301
1050.6503
1056.0348
1064.4465
1082.6142
1092.5724
1093.9111
1104.6003
1133.5080
1145.2145
1146.2466
1147.2448
1147.3217
1168.6460
1169.5753
1169.6380
1173.0874
1227.2044
1243.5506
1251.7882
1267.1256
1278.6976
1294.6212
1296.9020
1308.6564
1317.5220
1320.1901
1325.2027
1335.1764
1342.1814
1361.4083
1362.4151
1370.8253
1372.8680
1375.9607
1378.5253
1412.1564
1421.9845
1429.1081
1442.4443
1445.3383
1451.0151
1454.4599
1463.4967
1471.0632
1474.8235
1481.3750
1499.3951
1512.7638
1514.7149
1518.6913
1523.6579
1531.6244
1573.2890
1629.6929
1633.3107
1649.5042
1651.1118
1662.2269
1667.7767
1682.2825
2881.5288
2898.1071
2977.6182
2999.4983
3005.4760
3053.0978
3057.0697
3114.2862
3117.7608
3119.9938
3135.6433
3163.3346
3167.5472
3168.1485
3170.1613
3174.6019
3177.6777
3178.4390
3182.7339
3183.1709
3184.9890
3192.7949
3193.9530
3197.0124
3199.3778
3199.4580
3593.3707
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.7009
1.8559
-2.3521
4.7617
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-161.9354
-178.0881
-168.7663
-9.6635
-7.0421
0.1841
Report data
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