GENERAL INFO
Title:
000288870
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/183840
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C26H18O3
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:
-1225.66547019
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0273
-5.7809
0.1796
5.7837
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-127.5933
-178.2550
-169.0337
-0.0187
8.2146
0.5607
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1225.66541696
Eh
Zero-point correction
0.359305
Eh
Thermal correction to Energy
0.382028
Eh
Thermal correction to Enthalpy
0.382972
Eh
Thermal correction to Gibbs Free Energy
0.304761
Eh
Sum of electronic and zero-point Energies
-1225.306112
Eh
Sum of electronic and thermal Energies
-1225.283389
Eh
Sum of electronic and thermal Enthalpies
-1225.282445
Eh
Sum of electronic and thermal Free Energies
-1225.360656
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-9.3957
16.5845
18.9422
43.0467
47.0672
53.1617
68.4933
84.9644
92.2823
99.4557
116.1071
165.3475
167.6912
194.1574
203.6975
242.8766
263.8144
283.1197
283.9839
297.8845
344.6576
361.7742
379.8861
405.8210
405.8432
424.2010
431.1196
442.2673
470.0554
507.7270
528.7851
554.6422
557.3614
602.3490
611.3327
611.4508
617.8416
620.7193
668.9285
688.6909
691.8070
700.2612
701.5475
704.8990
710.5574
723.0745
758.6057
769.1923
777.6141
802.8567
825.9992
828.9274
832.6780
846.8388
849.6614
914.1225
915.1347
934.9011
938.6679
945.6171
947.8155
957.9790
972.3782
972.5956
975.2739
986.3409
986.5899
992.8795
993.0289
994.8750
995.0647
1000.5962
1000.7405
1021.4744
1024.7461
1050.8811
1052.2460
1084.4424
1085.9178
1100.8316
1101.5040
1169.4344
1173.8696
1175.1292
1184.9485
1188.8678
1194.7533
1197.9138
1229.3908
1293.1729
1300.3732
1302.1621
1305.0779
1315.6587
1317.3699
1372.1370
1372.3948
1381.0717
1381.3382
1419.5501
1420.1805
1442.6034
1443.1704
1465.9024
1467.7801
1495.7766
1496.3699
1579.6822
1580.1783
1591.3419
1591.6615
1608.7005
1610.0415
1612.8247
1613.8705
1629.4224
1688.2415
3119.5333
3119.8737
3126.5442
3126.6366
3134.2527
3134.2928
3138.7573
3138.9047
3147.6444
3147.8473
3152.0636
3152.1233
3165.5038
3165.5521
3168.8077
3168.8303
3173.6054
3174.2173
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0054
5.7829
0.0227
5.7830
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-126.1533
-178.3231
-170.4515
0.0015
2.3566
-0.0985
Report data
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