GENERAL INFO
Title:
000066004
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39741
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 26 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:
-956.343292783
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.7120
1.3483
1.1589
5.0363
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-111.9089
-120.2698
-133.5221
-7.6716
-5.0791
-0.4607
JOB
|
Energies
Energy
Value
Units
SCF Done:
-956.343312979
Eh
Zero-point correction
0.412480
Eh
Thermal correction to Energy
0.434180
Eh
Thermal correction to Enthalpy
0.435124
Eh
Thermal correction to Gibbs Free Energy
0.357191
Eh
Sum of electronic and zero-point Energies
-955.930833
Eh
Sum of electronic and thermal Energies
-955.909133
Eh
Sum of electronic and thermal Enthalpies
-955.908189
Eh
Sum of electronic and thermal Free Energies
-955.986122
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.9515
12.4909
17.7996
36.5192
38.6986
64.1254
100.9789
106.4156
111.5173
137.9408
152.3848
166.2334
207.2530
212.0546
229.0096
254.7565
270.2847
273.8340
305.2129
313.7095
361.9486
373.0943
406.5111
426.0497
444.2476
463.0180
489.9953
505.0997
517.4747
520.6048
534.1219
570.8758
588.6843
629.4042
656.0400
662.6701
705.5068
714.3382
720.4001
757.9248
777.7785
813.0434
815.1064
830.2729
856.7205
873.6279
874.7714
878.9047
885.3926
917.5979
934.4664
942.6532
958.7254
961.8691
972.8921
996.1687
1025.8945
1039.7004
1053.8408
1058.7499
1072.4698
1086.5417
1095.7705
1101.4901
1111.0556
1120.3655
1143.7595
1156.1246
1162.4981
1164.5168
1175.3531
1183.9368
1184.7708
1201.9165
1205.0679
1211.4494
1222.1722
1226.1402
1246.2704
1254.8908
1268.5071
1270.0219
1271.7971
1300.2802
1312.7278
1313.6918
1317.4549
1328.3949
1334.4831
1341.0436
1352.0860
1365.4300
1371.5533
1382.7398
1388.7719
1442.0331
1447.8881
1448.6412
1455.8388
1456.3637
1464.0574
1470.9324
1472.3119
1478.6978
1480.2135
1485.5357
1491.5075
1497.6882
1513.3066
1586.7620
1617.3077
1635.7748
2859.7998
2898.6068
2929.2506
2931.8499
2935.9099
2936.4872
2966.3885
2968.5447
2991.9952
2994.3299
2999.9026
3011.7424
3023.8791
3026.5654
3029.0830
3035.9352
3064.2068
3076.3767
3099.0580
3111.8816
3131.5274
3151.4880
3166.7038
3426.2169
3521.3752
3540.9145
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.7432
1.2308
-1.1622
5.0362
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-113.4922
-120.6539
-133.6314
7.0050
-4.7478
0.4638
Report data
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