GENERAL INFO
Title:
000058161
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35522
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 21 H 16 O 1
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:
-883.880989514
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.5669
0.0330
0.9598
1.8378
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-133.6912
-109.8598
-130.7969
-1.6122
-2.0943
0.6611
JOB
|
Energies
Energy
Value
Units
SCF Done:
-883.880996901
Eh
Zero-point correction
0.305306
Eh
Thermal correction to Energy
0.320714
Eh
Thermal correction to Enthalpy
0.321658
Eh
Thermal correction to Gibbs Free Energy
0.263298
Eh
Sum of electronic and zero-point Energies
-883.575691
Eh
Sum of electronic and thermal Energies
-883.560283
Eh
Sum of electronic and thermal Enthalpies
-883.559339
Eh
Sum of electronic and thermal Free Energies
-883.617699
Eh
IR spectrum
Selected frequency:
.... select ....
Base
45.6220
64.2021
90.0566
112.6212
170.8440
208.4780
222.2230
232.1388
268.0933
300.6407
328.0956
356.9932
380.8460
398.0906
412.0608
429.4866
453.0817
475.3467
483.8679
509.5521
514.7032
532.4808
548.5506
554.6719
559.2136
603.9973
640.3198
674.0003
694.7183
695.7962
713.3976
738.2565
755.2689
765.1316
769.1765
804.5145
823.5793
827.2112
842.3400
861.2653
868.6072
898.8139
907.9127
910.1075
920.5731
950.6879
970.3854
976.1411
982.8543
987.1634
989.4204
1034.2304
1040.2276
1063.2487
1084.5139
1110.7534
1113.9564
1127.2099
1168.5121
1171.9618
1181.2577
1189.4984
1196.5974
1223.9280
1226.8793
1244.2869
1258.6161
1262.3881
1288.5302
1310.9305
1320.9126
1331.2428
1349.5823
1357.5149
1379.4263
1385.1912
1411.6057
1419.1040
1427.0247
1431.5871
1438.2544
1451.7607
1465.0005
1467.0105
1490.4266
1496.5696
1509.5366
1558.0399
1592.0291
1607.6686
1610.0782
1636.2951
2977.0921
2995.2262
3003.5803
3032.5570
3051.2910
3063.1373
3073.0989
3086.8728
3115.6131
3119.6180
3122.3515
3124.4421
3132.0915
3144.3689
3156.4718
3158.8878
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.5669
0.0284
0.9600
1.8378
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-133.3153
-109.8243
-130.8192
-1.4062
-1.9647
0.5203
Report data
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