GENERAL INFO
Title:
000055703
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37034
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 22 H 25 Br 1 N 1 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:
1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1070.27074299
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-10.3246
-2.7713
-0.8065
10.7205
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-92.3912
-126.0593
-146.7874
10.4451
-4.5377
9.2226
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1070.27076384
Eh
Zero-point correction
0.420501
Eh
Thermal correction to Energy
0.444962
Eh
Thermal correction to Enthalpy
0.445907
Eh
Thermal correction to Gibbs Free Energy
0.362693
Eh
Sum of electronic and zero-point Energies
-1069.850263
Eh
Sum of electronic and thermal Energies
-1069.825801
Eh
Sum of electronic and thermal Enthalpies
-1069.824857
Eh
Sum of electronic and thermal Free Energies
-1069.908071
Eh
IR spectrum
Selected frequency:
.... select ....
Base
5.7065
15.1385
22.2713
35.2975
47.1209
61.9829
84.5207
99.0676
123.3770
135.4177
151.3479
162.7095
179.7762
182.9626
224.7115
228.8669
253.2869
262.9890
269.5015
276.8842
308.7100
319.8833
326.9082
346.6214
380.2425
396.6753
417.4278
430.3873
431.8034
445.9928
457.0374
468.7360
478.7075
490.6147
505.8502
519.7688
554.0592
567.8360
568.4345
605.6493
633.4429
643.1366
646.8816
705.5484
732.9816
743.2556
759.9933
772.6194
780.6259
783.1620
804.8094
809.2552
827.4347
843.5020
858.1363
868.0786
883.2911
889.8934
895.4858
924.9231
945.2007
960.4765
963.4823
966.4682
973.3248
980.5150
999.4732
1004.6195
1005.0251
1007.6000
1023.5812
1043.9946
1049.8903
1076.1369
1086.7952
1092.9778
1103.2903
1126.9561
1135.7954
1148.4935
1174.7662
1182.5808
1184.7429
1187.8816
1203.0457
1209.9972
1219.6538
1229.0105
1238.4367
1252.5456
1265.0648
1266.4814
1286.9693
1305.0490
1348.1528
1360.2644
1363.3334
1364.5751
1375.1097
1380.0053
1389.9163
1406.7520
1409.3022
1425.1444
1425.5540
1440.4831
1442.3510
1451.2787
1454.6293
1458.9307
1462.9258
1467.6534
1474.9211
1479.0100
1495.3906
1507.0692
1517.1079
1568.9939
1583.5474
1596.5865
1600.2716
1640.0313
2976.6990
3019.4383
3021.4462
3023.9639
3030.1409
3041.5884
3047.0698
3102.1606
3108.5704
3132.0696
3132.3633
3134.8696
3139.3581
3139.8609
3141.5878
3146.3127
3151.6027
3155.4472
3156.5620
3158.1985
3170.4010
3172.3957
3173.1517
3185.4488
3477.4217
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.6774
-2.5021
-4.0566
8.2039
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-113.5072
-127.8544
-133.7855
-12.6051
-20.0381
-5.5048
Report data
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