GENERAL INFO
Title:
000057410
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35992
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 20 Br 2 N 2 O 3
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:
-944.340049042
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.4564
-5.2597
0.5677
6.3192
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-148.9185
-151.0160
-154.4132
3.8144
-2.4315
4.3529
JOB
|
Energies
Energy
Value
Units
SCF Done:
-944.339943947
Eh
Zero-point correction
0.330123
Eh
Thermal correction to Energy
0.352557
Eh
Thermal correction to Enthalpy
0.353501
Eh
Thermal correction to Gibbs Free Energy
0.275422
Eh
Sum of electronic and zero-point Energies
-944.009821
Eh
Sum of electronic and thermal Energies
-943.987387
Eh
Sum of electronic and thermal Enthalpies
-943.986443
Eh
Sum of electronic and thermal Free Energies
-944.064522
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-9.1376
16.2422
25.3115
54.2311
56.7264
65.9619
70.3107
95.3567
111.0321
118.2943
127.2813
130.0608
142.5026
156.3666
179.8449
198.9030
219.8703
228.3608
244.2339
257.1123
264.3972
301.1977
313.0225
334.6602
353.9217
368.6996
394.5320
406.1384
430.9384
444.1500
486.3967
501.8801
565.1630
601.9857
605.7078
623.6222
667.4394
671.5032
693.5814
724.1394
769.0278
790.8722
794.8916
805.1037
819.2673
836.9517
878.1242
878.2909
891.8000
902.4501
930.4109
958.9204
979.5469
1005.7491
1008.9468
1011.3416
1027.7721
1071.8847
1087.2203
1096.1949
1111.6011
1120.6657
1122.3648
1147.7581
1148.2674
1162.6475
1189.8728
1191.8667
1203.9116
1223.0296
1230.6518
1245.7988
1275.7921
1292.0364
1293.6036
1297.1684
1305.8715
1309.4866
1338.1053
1340.2994
1353.2766
1356.5882
1375.6448
1383.6598
1388.6270
1415.1820
1433.1043
1440.5318
1457.8652
1463.0421
1468.1650
1468.5004
1472.7617
1474.4160
1487.9529
1498.6236
1529.6788
1550.0994
1561.5239
1631.0479
2484.2564
2840.5357
2851.6743
2922.8912
2982.5470
2984.5760
2997.0117
3011.0440
3021.8854
3023.8253
3036.7272
3052.1055
3079.9779
3083.8943
3089.5622
3090.4732
3093.8456
3132.3584
3176.9191
3393.9868
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.7040
4.7862
1.8166
6.3188
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-141.4124
-153.7418
-150.3511
0.7382
2.5682
4.0663
Report data
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