GENERAL INFO
Title:
000055550
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37068
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 28 Br 1 N 3 O 2
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:
-1029.43467903
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.5522
1.4618
1.9044
2.4634
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-154.0234
-145.7530
-170.3587
-3.5442
-9.2630
2.3085
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1029.43449225
Eh
Zero-point correction
0.436663
Eh
Thermal correction to Energy
0.461073
Eh
Thermal correction to Enthalpy
0.462017
Eh
Thermal correction to Gibbs Free Energy
0.380147
Eh
Sum of electronic and zero-point Energies
-1028.997829
Eh
Sum of electronic and thermal Energies
-1028.973419
Eh
Sum of electronic and thermal Enthalpies
-1028.972475
Eh
Sum of electronic and thermal Free Energies
-1029.054345
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-27.7335
-10.9117
9.5547
23.3621
38.8852
45.7383
61.2517
88.3505
97.5213
122.5044
135.5179
149.4104
153.4786
155.7517
166.3037
190.4380
195.9174
201.7251
208.2839
232.0690
232.8093
240.6207
250.1190
268.1009
306.7804
310.8310
317.0114
330.4826
362.9650
370.0892
400.3461
403.6384
434.6571
486.6583
502.7687
516.8275
520.9642
546.9885
555.7311
587.2102
591.4598
601.8841
618.8278
664.1802
685.3107
709.3163
747.2718
761.2595
785.1909
837.1865
846.4476
849.1907
873.2503
897.2878
922.4994
929.9355
956.7836
962.8424
986.0904
1002.8335
1003.2965
1007.7164
1025.2921
1036.8798
1045.1801
1046.2811
1046.7984
1047.5600
1058.2868
1074.7765
1094.4570
1101.1187
1106.1008
1123.9649
1141.3203
1146.7599
1152.7985
1163.5347
1192.2346
1194.0539
1202.4376
1236.9485
1242.8190
1250.0897
1271.4401
1276.2874
1280.1663
1300.2694
1304.6699
1308.0727
1327.7103
1335.2175
1344.9271
1351.1547
1360.8875
1368.3063
1370.3241
1372.6062
1394.1285
1399.2549
1401.3528
1410.8669
1425.9996
1428.5885
1448.7869
1450.3298
1450.9369
1452.6428
1457.2552
1460.1432
1461.4423
1462.6275
1463.6089
1471.5769
1475.7906
1480.2275
1481.7328
1482.8987
1506.7404
1589.7694
1604.0091
1626.3665
2830.4885
2844.2089
2846.4560
2859.2006
2861.3674
2873.7201
2980.2483
2983.9372
2984.3170
2991.8646
2999.9931
3002.0141
3016.5350
3023.1215
3025.9461
3029.4880
3044.8258
3049.9450
3063.7671
3063.8523
3064.0216
3074.0548
3074.7862
3092.9189
3094.1803
3156.9963
3158.5691
3531.4930
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4340
-1.7467
-1.6817
2.4632
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-154.8256
-169.6091
-145.1386
-11.2978
-6.2984
-0.6373
Report data
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