GENERAL INFO
Title:
000124755
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90639
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 27 N 3 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:
-1166.80139754
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.6894
-0.7715
-2.9844
6.4708
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-166.9857
-134.6400
-161.8121
-0.7747
-10.2388
-8.6316
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1166.80135154
Eh
Zero-point correction
0.446309
Eh
Thermal correction to Energy
0.470480
Eh
Thermal correction to Enthalpy
0.471424
Eh
Thermal correction to Gibbs Free Energy
0.391409
Eh
Sum of electronic and zero-point Energies
-1166.355042
Eh
Sum of electronic and thermal Energies
-1166.330872
Eh
Sum of electronic and thermal Enthalpies
-1166.329928
Eh
Sum of electronic and thermal Free Energies
-1166.409942
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.7767
23.3928
33.7308
53.2564
56.7865
67.0861
95.3081
104.8338
107.1633
123.0954
139.8816
145.7916
161.2804
173.0100
197.9302
212.3586
222.7623
243.1111
251.0322
278.4249
297.9189
305.4228
322.0190
345.2513
354.6372
381.5746
404.0390
412.5507
425.6122
463.2630
492.3780
518.3717
527.0187
544.3371
571.9634
584.4446
596.6099
604.7993
617.9904
673.1791
692.4391
705.4691
713.5348
723.5386
748.7615
774.5971
790.1125
792.6653
811.9757
818.0835
848.7748
852.3595
853.7450
865.5972
885.1895
896.3090
908.9591
914.0543
920.3399
931.3516
945.0197
976.4454
980.7675
990.0329
993.8320
996.7884
1003.5032
1026.0602
1034.3532
1038.3665
1058.2564
1073.5027
1078.1606
1089.6075
1093.6068
1094.7217
1116.4412
1143.9380
1154.4087
1164.2755
1167.6978
1173.2303
1175.4570
1184.9353
1189.7800
1215.2296
1225.3183
1234.0728
1244.8495
1252.0071
1257.2709
1264.6378
1271.2502
1293.2963
1302.8802
1307.5175
1311.4694
1317.2770
1319.6094
1320.1880
1328.6086
1336.5969
1339.4656
1345.1743
1357.5528
1366.0418
1380.2050
1383.7246
1440.6912
1450.5092
1454.7023
1461.0693
1467.2996
1470.1466
1471.9833
1476.4257
1481.5985
1482.0666
1485.4453
1491.9506
1509.1802
1578.7893
1582.4691
1594.1237
1613.6363
1614.8232
2974.6904
2977.1461
2980.9970
2988.0245
2995.8152
3000.2171
3008.5071
3014.6109
3021.0352
3026.7655
3043.5506
3044.1883
3049.2832
3058.2656
3061.7115
3064.2301
3067.2370
3074.6861
3087.2444
3102.1812
3110.6291
3113.1736
3132.6954
3144.9902
3164.0135
3407.5793
3546.0943
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.6204
0.4781
-3.1713
6.4711
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-164.6845
-134.3607
-162.8746
0.8843
10.3232
7.7631
Report data
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