GENERAL INFO
Title:
000058442
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35358
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 24 N 2 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:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-844.835535784
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1059
0.9105
-1.9793
2.1813
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-110.2890
-110.5106
-110.5349
-2.0585
-0.5523
3.2481
JOB
|
Energies
Energy
Value
Units
SCF Done:
-844.835485830
Eh
Zero-point correction
0.367702
Eh
Thermal correction to Energy
0.388052
Eh
Thermal correction to Enthalpy
0.388996
Eh
Thermal correction to Gibbs Free Energy
0.315712
Eh
Sum of electronic and zero-point Energies
-844.467784
Eh
Sum of electronic and thermal Energies
-844.447434
Eh
Sum of electronic and thermal Enthalpies
-844.446490
Eh
Sum of electronic and thermal Free Energies
-844.519774
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-8.7874
16.6355
18.8439
25.3605
53.3015
63.8441
69.1487
84.5647
87.8305
139.6653
146.3149
174.9226
196.0713
215.0689
228.4931
232.1033
261.0913
271.3456
291.7850
296.0800
317.8597
358.7567
392.8150
402.6874
421.2826
451.6202
479.8387
521.6586
545.0030
565.5626
589.3274
616.5450
664.1781
698.6003
703.0642
746.2786
761.7477
771.9930
782.5417
795.7091
799.9369
828.6669
851.8343
907.2530
921.8727
924.4279
976.0742
988.2816
989.1867
995.3098
1002.5066
1027.4242
1034.9598
1054.4095
1068.5004
1072.9691
1073.7772
1076.3402
1084.7531
1096.2586
1125.3263
1131.4294
1172.5359
1173.0061
1189.0382
1205.1834
1207.7643
1219.6413
1255.1320
1283.0201
1292.1614
1300.6869
1305.5665
1307.0295
1331.4591
1355.2565
1363.7938
1371.5737
1383.2152
1385.5966
1387.4196
1390.8718
1392.8340
1445.7575
1448.0974
1460.6977
1462.4955
1462.6234
1471.7777
1476.6214
1479.0878
1480.8406
1483.5784
1485.1005
1488.3755
1491.6947
1595.0262
1613.6955
1656.6386
2855.7240
2866.4999
2906.0662
2980.5409
2981.7150
2995.9266
3024.2594
3028.6208
3033.9730
3034.3954
3035.5045
3072.3870
3074.4331
3089.8525
3090.4639
3092.0253
3095.0388
3099.3582
3121.3123
3129.2218
3140.3265
3149.6501
3163.8065
3575.3746
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0360
0.6187
-2.0916
2.1815
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-110.2501
-109.6082
-111.6988
-2.1414
-0.5471
3.0202
Report data
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