GENERAL INFO
Title:
000065450
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38514
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 22 N 4 O 4
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:
-1141.31416986
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.6521
1.7242
-2.5629
5.5842
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-115.2989
-141.0451
-133.5205
0.7938
3.7289
0.1810
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1141.31415468
Eh
Zero-point correction
0.368743
Eh
Thermal correction to Energy
0.394292
Eh
Thermal correction to Enthalpy
0.395236
Eh
Thermal correction to Gibbs Free Energy
0.310831
Eh
Sum of electronic and zero-point Energies
-1140.945412
Eh
Sum of electronic and thermal Energies
-1140.919862
Eh
Sum of electronic and thermal Enthalpies
-1140.918918
Eh
Sum of electronic and thermal Free Energies
-1141.003323
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.4648
21.3845
29.2791
41.0546
47.4702
60.3909
69.6582
78.2741
96.1087
104.2621
105.3355
123.6012
143.1456
160.6170
183.8624
192.0300
203.6404
215.7930
219.3000
236.4824
258.5197
277.9660
290.6204
293.1967
302.9827
322.4314
329.2812
375.1138
404.1943
422.5171
449.1181
457.9173
471.4555
473.4057
482.3812
527.2172
530.0928
536.5375
549.1303
569.5912
589.0933
594.2747
637.0602
645.1012
706.6617
737.8304
746.2771
771.7014
776.6531
798.9565
800.0743
862.7115
866.7290
875.0421
894.4568
896.0734
911.5108
932.6967
951.6189
990.0924
993.1438
1005.4833
1018.6416
1036.3861
1066.1513
1103.7748
1107.9849
1110.5040
1120.6473
1126.4188
1133.7244
1153.8084
1155.2955
1158.2301
1174.3004
1180.6078
1201.3656
1209.2032
1214.3358
1252.2817
1287.2832
1295.2519
1306.3892
1319.6899
1343.0918
1355.1440
1359.8535
1385.6000
1400.9352
1434.0299
1435.7899
1443.5821
1447.0959
1451.4173
1455.9979
1457.3330
1458.0787
1460.4416
1461.0865
1467.9895
1475.5877
1477.7655
1483.6564
1485.6127
1535.7246
1567.4222
1577.3216
1601.9616
1604.2245
1622.9250
2921.4963
2930.7476
2960.4859
2970.8069
2975.6439
2979.0378
2991.4817
3001.3121
3010.5620
3059.4299
3077.3350
3089.0412
3106.3994
3108.3664
3124.1090
3126.5120
3141.7132
3156.9466
3522.3266
3565.7245
3675.2900
3726.5089
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.8977
0.5907
2.6148
5.5834
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-116.5679
-140.4270
-133.8131
-0.0242
5.1401
-1.9909
Report data
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