GENERAL INFO
Title:
000054275
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/34882
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 22 N 4 O 1
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:
-915.875713413
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.3121
0.6723
-0.8522
5.4219
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-107.5459
-135.3048
-116.5911
3.6241
-1.5905
-5.6348
JOB
|
Energies
Energy
Value
Units
SCF Done:
-915.875736864
Eh
Zero-point correction
0.359951
Eh
Thermal correction to Energy
0.379897
Eh
Thermal correction to Enthalpy
0.380842
Eh
Thermal correction to Gibbs Free Energy
0.309970
Eh
Sum of electronic and zero-point Energies
-915.515786
Eh
Sum of electronic and thermal Energies
-915.495839
Eh
Sum of electronic and thermal Enthalpies
-915.494895
Eh
Sum of electronic and thermal Free Energies
-915.565767
Eh
IR spectrum
Selected frequency:
.... select ....
Base
29.7552
34.4044
48.1750
50.7261
63.5886
66.9518
98.2424
126.9477
139.2238
158.8173
167.5756
181.8412
190.2627
226.8424
246.8921
276.7463
287.1424
295.8402
310.7956
355.6902
371.5079
409.0334
472.0696
479.2567
504.8697
517.2271
539.1730
566.7775
600.3158
612.3610
631.0611
661.3690
679.6936
694.7257
701.9289
751.8606
761.6226
782.9719
830.4771
841.7100
843.0325
849.8849
884.0870
888.1702
908.3273
934.9519
959.3740
960.1493
974.1458
980.5119
983.2616
1019.6902
1026.3568
1040.1365
1066.6612
1070.2697
1073.2317
1077.5368
1083.2050
1088.0186
1107.9422
1123.8390
1162.6967
1163.4285
1169.6648
1175.4274
1190.5283
1201.5357
1215.2265
1218.3265
1233.2970
1248.3731
1257.6133
1269.5358
1290.3879
1293.2043
1301.0063
1314.4294
1330.5945
1351.0455
1357.1165
1364.4179
1370.5327
1374.1870
1408.2432
1440.4306
1447.3012
1460.0555
1462.1179
1466.1880
1469.6630
1475.9203
1478.3911
1481.8874
1483.1886
1499.9994
1512.4085
1527.3939
1568.0061
1604.9543
1684.8460
2924.6765
2951.5545
2963.9513
2965.9809
2968.9045
2974.3020
3005.9248
3017.1285
3018.0415
3034.2054
3047.1310
3059.0718
3059.8024
3064.1705
3064.7098
3085.7460
3099.2210
3110.5123
3117.7255
3132.8105
3142.2588
3159.7159
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.3703
0.1737
0.7217
5.4213
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-107.2362
-134.0970
-118.6400
0.3981
1.3993
-7.6275
Report data
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