GENERAL INFO
Title:
000289942
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/182985
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C20H27N3O3
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:
-1166.73000807
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.3340
-2.6707
3.5632
4.6485
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-133.9979
-159.5437
-159.7889
-12.2734
-22.0843
-7.9490
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1166.72997084
Eh
Zero-point correction
0.443642
Eh
Thermal correction to Energy
0.468442
Eh
Thermal correction to Enthalpy
0.469387
Eh
Thermal correction to Gibbs Free Energy
0.385808
Eh
Sum of electronic and zero-point Energies
-1166.286329
Eh
Sum of electronic and thermal Energies
-1166.261528
Eh
Sum of electronic and thermal Enthalpies
-1166.260584
Eh
Sum of electronic and thermal Free Energies
-1166.344162
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.1664
20.4284
27.2713
30.7853
35.2935
52.6613
74.5110
80.8481
89.8187
102.1180
109.3582
128.7939
154.1287
176.4851
189.6405
211.6735
217.3582
234.6110
238.0343
259.8941
280.8996
315.7150
321.8484
335.4155
357.5563
380.3616
414.4603
429.2939
437.5702
447.2995
464.1542
482.3548
496.9848
526.3992
539.6033
552.1615
572.1978
605.5610
617.6678
633.0489
676.9789
690.9809
729.8700
733.7258
758.4571
768.4797
785.5119
791.8147
801.5207
820.6988
833.9867
844.5089
860.6467
868.1732
877.2093
889.5411
896.2929
919.8912
930.8521
947.4827
960.5909
978.6138
980.8996
989.4163
998.6200
1005.3269
1034.9607
1040.2751
1044.5051
1046.5883
1058.7754
1063.4454
1074.4110
1076.1100
1109.9827
1111.5585
1111.9081
1117.7141
1149.5279
1157.4182
1178.5719
1184.0485
1189.3396
1196.6020
1200.4324
1218.2809
1232.4512
1240.7393
1245.7441
1253.5812
1258.3550
1260.4631
1273.0269
1289.8733
1306.6168
1308.2270
1310.4838
1329.9087
1335.0202
1339.6984
1341.4031
1342.5940
1346.9511
1355.9370
1364.7623
1378.1409
1395.1609
1413.5979
1424.2962
1436.3385
1442.0754
1451.7184
1459.5075
1461.9330
1463.9086
1464.6664
1467.5708
1471.6358
1472.6357
1478.2795
1496.2093
1503.1869
1578.4883
1584.6557
1623.3640
1637.9847
2959.3501
2963.6454
2967.3770
2969.3621
2972.1367
2973.9516
2975.3956
2998.1470
2999.0136
3029.1521
3031.2273
3032.1874
3037.6981
3041.0943
3047.2199
3049.7476
3050.2659
3055.0010
3077.0197
3090.4601
3121.9551
3126.7022
3132.9958
3134.1907
3159.7827
3169.1721
3366.0335
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.6593
-4.3060
-0.5622
4.6488
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-132.2744
-155.1130
-166.5617
11.3070
-21.3619
5.3726
Report data
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