GENERAL INFO
Title:
000054349
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/34845
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 28 N 3 O 2
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:
1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-977.843817151
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-9.3785
1.3501
-0.4135
9.4842
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-62.6401
-106.4429
-118.4394
-16.1493
3.3439
9.6097
JOB
|
Energies
Energy
Value
Units
SCF Done:
-977.843826780
Eh
Zero-point correction
0.430606
Eh
Thermal correction to Energy
0.454793
Eh
Thermal correction to Enthalpy
0.455737
Eh
Thermal correction to Gibbs Free Energy
0.376477
Eh
Sum of electronic and zero-point Energies
-977.413221
Eh
Sum of electronic and thermal Energies
-977.389034
Eh
Sum of electronic and thermal Enthalpies
-977.388089
Eh
Sum of electronic and thermal Free Energies
-977.467350
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-11.3703
23.2250
30.5516
33.0087
40.5873
68.0992
72.0774
89.4499
100.0869
112.1904
142.6585
158.1174
158.9594
174.1189
180.7772
193.6148
225.8005
229.4319
235.1467
259.4265
268.3798
278.4801
303.2644
311.6419
316.9851
323.1779
346.5362
368.6661
376.3158
385.2585
453.4796
475.2099
492.6304
508.8264
516.9606
525.0028
546.2787
549.0392
564.7006
577.9791
591.3189
607.9336
637.4386
680.8749
683.8948
722.8611
767.4628
781.1521
790.6248
803.3096
825.9366
854.5578
872.1744
892.4456
904.9961
927.8561
951.2901
955.8887
972.5955
986.5578
1007.4636
1014.0246
1018.5409
1021.1464
1035.6310
1038.8834
1043.1225
1049.1762
1054.0273
1068.1556
1098.1959
1113.0060
1145.3325
1161.6471
1170.7639
1200.9143
1240.6331
1256.6959
1263.3913
1269.2688
1287.9042
1323.6876
1324.5686
1334.8863
1361.0417
1368.8765
1374.4679
1382.5033
1398.2772
1399.0959
1399.9580
1402.5464
1409.4361
1411.1991
1416.4692
1436.4148
1438.7125
1444.5118
1465.4622
1471.8752
1472.1880
1474.4252
1475.8162
1475.9896
1477.4792
1479.7685
1484.0272
1492.3294
1497.0324
1498.5610
1499.8118
1599.7724
1601.2795
1616.2967
1623.7230
1655.5050
2961.7830
2977.5335
2982.0204
3002.5992
3004.4177
3033.8042
3034.9792
3035.9297
3037.5376
3039.0375
3056.1101
3064.5592
3090.6555
3091.4654
3094.0602
3094.2737
3094.8442
3095.1595
3095.7493
3106.8592
3112.2847
3115.1120
3119.2321
3128.1667
3131.8167
3484.9096
3505.3110
3650.8628
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
9.0627
0.4027
-0.8341
9.1099
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-60.6230
-112.2931
-116.0601
-9.0274
-3.4443
-10.2775
Report data
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