GENERAL INFO
Title:
000059203
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37858
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 H 30 N 2 O 5
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:
-1226.03738046
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.2699
1.9085
2.5815
3.9318
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-139.9744
-159.6975
-155.8663
9.4139
5.9499
-1.6930
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1226.03737454
Eh
Zero-point correction
0.471897
Eh
Thermal correction to Energy
0.499752
Eh
Thermal correction to Enthalpy
0.500696
Eh
Thermal correction to Gibbs Free Energy
0.408165
Eh
Sum of electronic and zero-point Energies
-1225.565478
Eh
Sum of electronic and thermal Energies
-1225.537622
Eh
Sum of electronic and thermal Enthalpies
-1225.536678
Eh
Sum of electronic and thermal Free Energies
-1225.629210
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.6699
18.3724
21.2075
31.1882
36.9972
46.4357
57.5293
60.3079
65.5990
79.9856
82.5126
99.8186
115.0560
119.6479
128.6670
133.3200
142.9095
171.9095
189.9737
209.9128
231.3271
237.9415
240.4336
245.8593
252.8613
319.0018
327.9557
337.1066
369.5279
370.8406
378.8242
401.7730
414.9703
427.9616
444.0168
470.5072
498.8127
506.3308
522.4981
565.4263
608.7828
628.0873
638.2209
694.3478
708.8847
718.1446
743.5643
743.7704
781.9334
798.9334
807.7925
809.2048
819.7142
826.9957
830.3909
843.0220
849.2442
870.3899
898.4162
903.3303
921.4551
938.6933
975.8527
979.6926
982.5221
995.2006
1000.9511
1002.8281
1029.1034
1030.3680
1045.6356
1051.7052
1059.7746
1072.9762
1082.9159
1087.3111
1093.5410
1108.7067
1109.0543
1125.0219
1128.3772
1138.9935
1148.6221
1151.5197
1160.3794
1184.7243
1190.7961
1202.7166
1207.1710
1211.8104
1218.4448
1253.1415
1258.8392
1268.1759
1271.6161
1272.6471
1274.3273
1284.6055
1290.8791
1294.5942
1308.4650
1320.6174
1335.1070
1338.1444
1351.2976
1352.7791
1364.0544
1367.8983
1372.2681
1378.2127
1391.3604
1401.0521
1412.3265
1426.6765
1443.3323
1449.1080
1450.0553
1458.7584
1459.9816
1460.4433
1472.1003
1472.6455
1475.7528
1477.4092
1484.6006
1485.4541
1493.4556
1498.9547
1518.7919
1593.5025
1633.6470
1662.7915
2868.2979
2875.6440
2903.7193
2909.7892
2921.8935
2951.6342
2954.9491
2959.0102
2959.4649
2966.3276
2975.5351
2975.6926
2993.1781
3009.2818
3016.4916
3021.8770
3029.1348
3033.6211
3053.4806
3055.6814
3074.1571
3074.8525
3081.1483
3082.4799
3084.3192
3118.2426
3159.8057
3167.7467
3189.6315
3543.8536
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.2696
1.8926
2.5933
3.9317
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-140.3135
-159.8689
-155.9797
9.0935
5.7182
-1.7892
Report data
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