GENERAL INFO
Title:
000299413
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/188101
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C16H21N3O
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-860.595200653
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3350
1.9035
3.4373
3.9434
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-117.0323
-134.3954
-115.3505
-14.7998
-1.8874
-12.0698
JOB
|
Energies
Energy
Value
Units
SCF Done:
-860.595133053
Eh
Zero-point correction
0.344339
Eh
Thermal correction to Energy
0.362482
Eh
Thermal correction to Enthalpy
0.363426
Eh
Thermal correction to Gibbs Free Energy
0.295952
Eh
Sum of electronic and zero-point Energies
-860.250794
Eh
Sum of electronic and thermal Energies
-860.232651
Eh
Sum of electronic and thermal Enthalpies
-860.231707
Eh
Sum of electronic and thermal Free Energies
-860.299181
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.6092
27.9633
36.2210
50.0609
62.2440
81.3506
124.2862
146.0327
206.4059
211.3941
228.4401
248.9892
257.0737
272.5186
301.2934
312.6745
337.1679
391.3405
400.4309
403.3417
454.8885
461.3533
466.2858
481.1727
590.3620
608.5191
617.8253
641.7141
657.1600
677.2994
705.1465
745.2287
761.9090
769.9102
790.6602
794.1510
803.7830
821.8721
840.0076
854.4096
890.9675
896.8577
923.6687
971.2361
979.2788
988.4350
990.5870
996.0571
999.0894
1023.8853
1025.1562
1042.7108
1052.0598
1078.4665
1082.1361
1096.6811
1098.4907
1104.7055
1109.0235
1136.8292
1150.3598
1173.8464
1186.8604
1193.3177
1196.3369
1218.0754
1220.3812
1241.6545
1257.3981
1264.8018
1277.1195
1289.7456
1312.8165
1323.1570
1337.4073
1343.0263
1348.6886
1355.8540
1369.6782
1379.9329
1382.7159
1391.6473
1394.0746
1437.0953
1437.9099
1442.5650
1447.2704
1449.2689
1459.4172
1467.7148
1475.3569
1480.8277
1485.9354
1543.2153
1592.9799
1615.5516
2871.4647
2876.6267
2888.4475
2949.2631
2953.6599
2975.6880
2978.9770
2990.1061
3019.2989
3038.3689
3081.6970
3085.3548
3089.6046
3090.2465
3123.4627
3129.9638
3142.7452
3152.2608
3166.0473
3216.5056
3237.5474
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0094
-1.9295
3.4391
3.9434
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-115.1913
-136.8925
-114.8511
-15.0384
1.0551
9.9935
Report data
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