GENERAL INFO
Title:
000109701
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85163
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 26 H 19 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:
1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1150.88241167
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.1109
1.1349
-0.9546
4.3702
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-36.6890
-159.5452
-126.4283
-2.9328
6.3169
5.5525
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1150.88239655
Eh
Zero-point correction
0.369108
Eh
Thermal correction to Energy
0.391055
Eh
Thermal correction to Enthalpy
0.391999
Eh
Thermal correction to Gibbs Free Energy
0.317543
Eh
Sum of electronic and zero-point Energies
-1150.513288
Eh
Sum of electronic and thermal Energies
-1150.491341
Eh
Sum of electronic and thermal Enthalpies
-1150.490397
Eh
Sum of electronic and thermal Free Energies
-1150.564854
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.4042
25.4000
36.4089
62.0339
83.4190
95.8106
114.4631
143.1123
148.0767
160.1522
180.7951
209.0818
218.1601
241.8616
273.7876
294.1283
313.6004
332.9813
343.8522
352.7448
367.2734
405.1028
416.2787
422.9720
440.5115
461.0800
470.4229
487.7045
501.0121
515.4837
520.9414
523.8123
530.5248
534.2503
541.5818
543.2351
579.2246
629.4750
650.9114
667.4457
684.9475
688.8038
705.7811
714.0730
749.4110
762.1709
766.7719
771.3442
785.1838
797.1646
837.8206
840.6769
843.4819
847.8775
857.8256
882.2912
889.2461
892.3469
901.2764
931.5455
952.5323
965.0763
968.8088
983.6300
986.9978
989.9761
990.4908
1004.7818
1011.7093
1037.6648
1042.0662
1044.7492
1067.7605
1079.8828
1102.0570
1125.7705
1146.8320
1154.3159
1157.6446
1183.9557
1185.0082
1205.2762
1219.1409
1238.7880
1241.1337
1255.3192
1270.3867
1283.4259
1284.3042
1290.3652
1328.4057
1338.9672
1369.0396
1376.4618
1403.4812
1410.1517
1412.0031
1416.6781
1423.7329
1430.2059
1435.3491
1451.7557
1455.5888
1469.3227
1489.1878
1499.1492
1523.4941
1527.6741
1540.1994
1563.8986
1571.3218
1579.2165
1594.6338
1598.1835
1616.3722
1620.1251
2985.5578
3060.1891
3114.5110
3121.0851
3137.1247
3141.7871
3142.8396
3146.9470
3147.7435
3151.0955
3157.4844
3162.9308
3175.4348
3176.0301
3179.9759
3183.9281
3184.1993
3203.0722
3522.8910
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.3135
-0.2569
-0.9818
4.4313
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-36.1901
-127.6301
-158.7367
4.4820
1.7100
8.0350
Report data
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