GENERAL INFO
Title:
000108314
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86077
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 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:
-810.391294525
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0183
1.8026
1.0609
2.0917
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-97.4771
-114.5269
-116.8401
-2.4810
-1.3090
0.0254
JOB
|
Energies
Energy
Value
Units
SCF Done:
-810.391413059
Eh
Zero-point correction
0.348918
Eh
Thermal correction to Energy
0.366607
Eh
Thermal correction to Enthalpy
0.367551
Eh
Thermal correction to Gibbs Free Energy
0.303587
Eh
Sum of electronic and zero-point Energies
-810.042495
Eh
Sum of electronic and thermal Energies
-810.024806
Eh
Sum of electronic and thermal Enthalpies
-810.023862
Eh
Sum of electronic and thermal Free Energies
-810.087826
Eh
IR spectrum
Selected frequency:
.... select ....
Base
30.1405
40.8429
51.4806
74.3515
98.7748
159.1625
183.1557
198.1610
212.9892
226.1801
234.9791
249.2370
270.9585
286.7762
294.5923
311.9644
340.2270
358.5202
404.5197
427.1043
435.2701
439.0342
470.5336
471.3554
515.1666
577.5005
584.8270
614.1370
658.6322
672.0274
681.8461
701.8024
779.4691
794.7710
799.6300
808.8510
827.4796
857.1592
864.5228
884.5939
907.0634
925.4650
940.4442
947.6890
953.5344
956.7121
970.8997
981.9825
990.9280
995.2548
1004.6905
1007.8890
1007.9450
1020.2972
1030.5448
1058.8738
1079.1970
1086.9111
1099.0247
1108.4953
1161.1901
1172.0291
1173.5337
1181.1434
1195.8664
1215.0413
1217.4807
1232.0042
1244.1489
1248.8573
1266.9758
1272.8997
1290.2595
1313.4258
1313.9388
1326.5487
1350.3011
1379.7120
1389.2886
1391.6110
1398.6573
1437.0584
1460.2383
1468.0473
1471.1017
1473.4850
1477.3868
1480.5512
1481.8578
1486.4483
1493.0781
1504.8756
1581.8959
1610.0686
1614.0403
2969.4487
2973.0464
2981.4870
2997.6552
3006.8145
3010.6205
3013.6978
3049.2835
3058.1403
3061.0064
3064.7439
3066.2182
3069.8217
3073.2978
3079.1082
3080.5627
3089.2823
3129.3625
3142.2157
3154.9515
3166.8002
3178.1516
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0359
-1.8259
1.0187
2.0912
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-97.4538
-114.7302
-116.7017
-1.5743
2.5872
0.1023
Report data
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