GENERAL INFO
Title:
000057482
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35908
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 16 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:
-540.335413483
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.4058
-0.9918
1.3910
1.7559
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-65.9237
-68.4206
-76.5770
-0.5726
1.6812
1.7517
JOB
|
Energies
Energy
Value
Units
SCF Done:
-540.335393580
Eh
Zero-point correction
0.234583
Eh
Thermal correction to Energy
0.249710
Eh
Thermal correction to Enthalpy
0.250655
Eh
Thermal correction to Gibbs Free Energy
0.191823
Eh
Sum of electronic and zero-point Energies
-540.100810
Eh
Sum of electronic and thermal Energies
-540.085683
Eh
Sum of electronic and thermal Enthalpies
-540.084739
Eh
Sum of electronic and thermal Free Energies
-540.143570
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.6184
46.8345
73.2916
91.7457
99.2428
105.2289
138.3302
173.3257
207.9518
212.6000
226.3809
258.6428
269.3396
278.2015
330.8882
357.7403
378.2609
423.5676
525.0790
556.4400
585.0720
626.0324
668.2847
670.2820
704.2159
739.9157
783.7651
811.6236
867.3764
877.9970
905.1419
929.7517
994.3379
1016.8271
1053.0565
1059.1338
1075.5878
1098.7638
1110.8733
1140.5494
1188.7155
1209.0554
1219.7179
1278.2818
1291.7142
1295.7182
1328.8352
1356.3959
1386.4625
1391.6677
1395.2192
1442.4295
1461.4311
1464.5770
1474.5429
1478.0446
1480.8369
1483.9749
1486.4296
1489.3595
1643.8523
2133.9979
2973.5356
2977.8674
2986.3068
2999.0107
3002.4337
3004.8525
3039.0086
3055.7372
3069.7914
3076.1045
3078.7065
3082.8876
3094.5446
3108.4456
3115.9596
3426.4621
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3814
-0.8808
1.4705
1.7560
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-65.8065
-68.2826
-76.7789
-0.4144
1.3479
1.1663
Report data
This HTML file