GENERAL INFO
Title:
000055237
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37218
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 23 H 28 N 2 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:
-1151.64325390
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.5800
-5.5491
0.3214
5.7786
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-156.5877
-159.4209
-166.0963
-20.7760
3.4898
3.3277
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1151.64322369
Eh
Zero-point correction
0.462756
Eh
Thermal correction to Energy
0.487437
Eh
Thermal correction to Enthalpy
0.488381
Eh
Thermal correction to Gibbs Free Energy
0.404290
Eh
Sum of electronic and zero-point Energies
-1151.180468
Eh
Sum of electronic and thermal Energies
-1151.155787
Eh
Sum of electronic and thermal Enthalpies
-1151.154843
Eh
Sum of electronic and thermal Free Energies
-1151.238934
Eh
IR spectrum
Selected frequency:
.... select ....
Base
8.9593
16.5231
19.0660
31.9369
54.0730
58.9484
70.4805
82.9810
103.4759
114.2456
120.5302
138.0101
149.9830
168.1901
183.0324
215.1098
243.1797
251.0643
260.7274
281.8236
298.3243
321.8181
347.1482
386.6736
395.1811
404.3834
409.2881
420.5118
429.7125
447.6329
469.9156
476.6518
505.3688
516.7773
538.0121
542.9976
550.5196
586.8088
614.5547
624.3364
656.2980
690.8211
702.5198
711.8380
719.5307
751.2786
756.6972
772.8334
780.0736
814.1232
815.7622
843.4723
850.7114
873.1156
874.2784
886.9703
898.7095
907.5525
919.8397
929.5028
950.1746
955.1397
956.4006
976.1943
978.2936
985.0966
1008.4109
1024.5243
1032.5657
1050.7797
1058.3188
1060.0498
1070.4441
1076.5612
1082.4740
1087.4445
1090.3158
1120.2412
1130.0037
1139.6473
1145.1435
1153.7137
1169.0767
1170.9512
1177.5407
1196.4807
1199.8287
1200.2190
1213.4995
1218.8310
1229.9126
1237.6998
1259.2293
1262.9594
1274.7846
1280.0277
1286.8091
1290.1855
1306.0440
1318.1889
1326.5171
1330.6934
1342.0570
1346.0941
1353.0931
1358.2876
1367.3738
1373.4901
1377.9795
1384.6941
1394.1402
1400.2859
1421.6714
1436.0884
1446.3352
1453.2517
1457.5586
1458.4963
1462.8317
1467.6437
1471.0216
1473.5979
1477.2861
1484.9798
1493.7145
1495.6717
1567.6821
1579.2115
1586.3002
1618.2907
1627.3553
2825.6151
2847.1397
2860.0286
2909.7136
2919.8076
2940.7932
2952.5867
2962.8115
2992.7678
2994.9746
2998.6421
3012.7130
3029.5224
3030.5488
3053.2445
3053.8592
3056.4588
3066.4687
3081.3113
3091.3144
3120.9057
3122.4478
3127.5560
3148.5487
3157.7682
3162.4188
3164.4619
3169.0520
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.5582
-5.4819
-0.9529
5.7782
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-156.8583
-159.0431
-166.5035
20.1540
5.9608
-1.9957
Report data
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