GENERAL INFO
Title:
000054168
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/34933
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 26 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:
-884.092839807
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.9116
-4.0167
-1.0858
4.5790
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-81.2071
-119.9509
-122.7668
-14.0330
-7.1680
0.4552
JOB
|
Energies
Energy
Value
Units
SCF Done:
-884.092755170
Eh
Zero-point correction
0.394732
Eh
Thermal correction to Energy
0.417568
Eh
Thermal correction to Enthalpy
0.418512
Eh
Thermal correction to Gibbs Free Energy
0.338594
Eh
Sum of electronic and zero-point Energies
-883.698023
Eh
Sum of electronic and thermal Energies
-883.675187
Eh
Sum of electronic and thermal Enthalpies
-883.674243
Eh
Sum of electronic and thermal Free Energies
-883.754161
Eh
IR spectrum
Selected frequency:
.... select ....
Base
6.9307
19.2323
21.4875
33.5794
48.6777
63.8973
76.8202
85.5224
94.3573
109.7126
129.3744
156.5846
186.8877
200.4508
214.9146
221.0622
240.7723
268.2922
285.5036
288.3115
300.7839
324.6205
360.9743
379.0394
401.7013
405.8795
411.2474
414.5861
439.2495
454.6309
463.6494
492.6318
508.6919
533.0555
607.4678
633.6049
677.5417
698.1832
754.0943
755.8413
786.6789
791.1977
795.5307
813.8386
823.4602
829.9243
842.5198
855.7388
913.2194
918.9627
943.2793
973.1570
978.4067
982.7353
996.5808
1017.0418
1023.5375
1039.9537
1054.7114
1072.4477
1076.9267
1083.8865
1089.3542
1095.5101
1127.7242
1129.2578
1131.2827
1177.0249
1184.8233
1195.4631
1212.4740
1246.1119
1254.8128
1276.0735
1279.8953
1287.7768
1293.1833
1307.3575
1322.7219
1332.3298
1337.4580
1356.8406
1359.8754
1363.6713
1375.5366
1383.4257
1383.6309
1387.3567
1391.3120
1445.9162
1451.6227
1460.0540
1462.8480
1463.4774
1468.0880
1472.4242
1478.2342
1479.0788
1480.0853
1486.9668
1490.4818
1515.7976
1569.4232
1605.9575
1631.0995
1646.1701
2844.0883
2849.7032
2864.3456
2972.7551
2979.6170
2981.5197
2981.9696
2986.8192
3014.3773
3022.3462
3028.4960
3030.2640
3033.5980
3053.4668
3073.4820
3075.2113
3083.3431
3088.8410
3090.1487
3098.8206
3122.0031
3124.8594
3158.1866
3172.5068
3561.5506
3701.5264
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.9809
-4.1234
0.2048
4.5792
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-79.6780
-120.7129
-122.8721
-15.7513
-1.9940
-0.4694
Report data
This HTML file