GENERAL INFO
Title:
000066099
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39697
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 22 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:
-696.211768868
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.5391
1.2651
0.0534
2.8373
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-98.5753
-86.6126
-102.5678
4.3445
0.0754
0.1985
JOB
|
Energies
Energy
Value
Units
SCF Done:
-696.211780447
Eh
Zero-point correction
0.326479
Eh
Thermal correction to Energy
0.344720
Eh
Thermal correction to Enthalpy
0.345664
Eh
Thermal correction to Gibbs Free Energy
0.282705
Eh
Sum of electronic and zero-point Energies
-695.885301
Eh
Sum of electronic and thermal Energies
-695.867061
Eh
Sum of electronic and thermal Enthalpies
-695.866116
Eh
Sum of electronic and thermal Free Energies
-695.929076
Eh
IR spectrum
Selected frequency:
.... select ....
Base
38.6501
58.6852
95.2430
113.6470
138.9288
189.7440
205.8573
212.6128
219.0931
229.6899
242.9712
248.6909
254.8916
268.2225
297.7737
311.9351
315.9956
316.6205
319.2723
320.7010
341.1889
357.6594
394.1835
401.7157
423.1795
426.3780
490.9446
511.8319
526.4693
544.0950
590.8199
617.7261
648.5424
711.1529
743.7376
789.9500
810.3276
832.3519
901.1149
905.3772
918.2596
922.4474
926.1608
932.7895
942.1441
942.2127
949.8937
1020.8671
1021.3095
1024.0252
1036.0222
1085.2381
1127.7128
1164.8910
1203.8863
1205.1947
1210.1255
1215.3975
1218.6778
1242.4596
1260.6317
1299.1383
1325.0703
1372.6393
1373.2391
1374.0105
1374.1878
1395.3342
1401.0567
1403.6242
1422.8855
1454.9562
1459.7850
1463.2446
1465.5737
1469.4759
1475.1512
1477.3861
1479.2736
1485.0268
1489.8369
1497.2931
1504.8899
1509.0727
1599.6072
1624.2984
2969.5842
2970.8618
2971.6719
2974.0499
2977.0086
2978.4398
3060.6983
3063.5751
3064.8399
3065.8846
3067.1572
3070.5042
3071.7824
3074.3134
3077.4256
3078.9101
3102.9660
3106.2997
3108.2930
3192.6620
3496.1454
3630.3208
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.5524
1.2395
-0.0084
2.8374
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-98.1868
-86.5399
-102.5702
-4.7044
-0.0105
-0.0402
Report data
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