GENERAL INFO
Title:
000124599
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90705
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 22 H 18 O 3
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:
-1073.40955302
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.8074
-1.8014
-0.4076
2.0157
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-132.6571
-140.5832
-142.4765
1.1514
-4.1628
5.7795
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1073.40960276
Eh
Zero-point correction
0.336101
Eh
Thermal correction to Energy
0.357106
Eh
Thermal correction to Enthalpy
0.358050
Eh
Thermal correction to Gibbs Free Energy
0.286262
Eh
Sum of electronic and zero-point Energies
-1073.073502
Eh
Sum of electronic and thermal Energies
-1073.052497
Eh
Sum of electronic and thermal Enthalpies
-1073.051553
Eh
Sum of electronic and thermal Free Energies
-1073.123340
Eh
IR spectrum
Selected frequency:
.... select ....
Base
31.9126
38.4818
48.1770
56.7266
63.9911
80.0195
126.7444
138.7889
156.0527
172.1610
214.3066
224.4488
235.9737
278.6572
284.5855
311.3358
357.4080
357.8877
366.0344
366.2081
373.3701
391.9822
401.6351
409.8549
414.2368
436.1965
459.3218
463.7558
481.1966
513.6261
523.2052
544.5809
553.1748
574.2566
598.5895
620.4382
631.6208
635.5193
674.4032
715.1154
721.7590
728.7551
745.7628
766.4152
795.2370
805.2976
807.8744
811.3755
816.2720
831.8343
837.3045
861.8001
884.4542
912.7747
939.0506
941.2052
943.8484
954.3072
958.2107
967.8854
982.0183
1002.6453
1005.2389
1038.1780
1052.7085
1099.8768
1103.7656
1113.4535
1142.5064
1145.3551
1149.4673
1153.7115
1178.2183
1179.6543
1183.5152
1185.2056
1213.6613
1243.3711
1245.4414
1249.5248
1279.7808
1281.5354
1296.0000
1308.2926
1309.2617
1323.7068
1356.9271
1371.9660
1375.7930
1389.4246
1417.9237
1423.1005
1449.9872
1454.5202
1462.6804
1488.6957
1499.0458
1501.8939
1566.3909
1583.2218
1585.6002
1597.9219
1620.6584
1621.1906
1627.2085
2947.7299
2960.2621
3042.9071
3053.8744
3111.2791
3112.2082
3115.2181
3134.1732
3134.3213
3149.7798
3153.0257
3156.8526
3162.5594
3168.9472
3169.0763
3579.7796
3580.1594
3581.5988
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.6925
1.7894
0.6188
2.0161
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-133.1562
-141.7790
-140.7728
-2.4409
4.5597
5.5060
Report data
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