GENERAL INFO
Title:
000105290
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86819
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 17 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:
1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-920.365686033
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1207
-0.5102
0.3074
0.6078
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-37.6072
-73.5490
-124.9365
-14.4990
-1.0422
1.7389
JOB
|
Energies
Energy
Value
Units
SCF Done:
-920.365787456
Eh
Zero-point correction
0.303537
Eh
Thermal correction to Energy
0.322276
Eh
Thermal correction to Enthalpy
0.323220
Eh
Thermal correction to Gibbs Free Energy
0.255782
Eh
Sum of electronic and zero-point Energies
-920.062251
Eh
Sum of electronic and thermal Energies
-920.043511
Eh
Sum of electronic and thermal Enthalpies
-920.042567
Eh
Sum of electronic and thermal Free Energies
-920.110005
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.6182
43.1499
67.6677
69.6046
91.8754
109.1389
116.7241
140.0417
170.4659
180.6568
199.1038
200.0070
235.3231
243.3464
272.8665
278.4662
310.1010
326.5484
363.4558
406.2436
429.4831
452.8876
500.2486
500.5523
512.7899
513.9033
556.2521
598.7018
614.1287
628.7342
637.7758
658.8789
744.9280
746.6099
747.5885
769.1331
787.0934
799.2711
811.8771
820.1009
844.9837
847.1228
855.3213
883.3598
887.4601
961.9194
970.0188
979.4721
981.0473
989.9445
1001.8248
1012.2878
1018.9027
1039.3469
1088.0457
1108.4207
1116.1648
1127.8477
1128.4280
1148.5168
1158.2116
1176.1075
1190.0677
1203.6192
1242.2793
1265.7556
1269.8670
1275.4981
1295.4944
1314.2623
1349.7163
1370.6808
1406.1095
1407.3954
1416.4427
1421.4135
1436.1388
1456.4243
1458.8018
1463.4313
1467.9689
1468.9128
1471.1690
1480.9857
1499.5245
1517.1589
1549.1144
1553.5138
1588.0946
1623.5732
1627.9298
2989.1115
2992.8746
3008.2017
3064.0564
3091.7824
3104.5515
3122.4246
3153.0925
3154.9732
3160.5169
3168.3324
3171.7413
3182.2972
3182.7743
3187.6114
3191.3844
3214.9954
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.3000
0.0678
0.0054
0.3076
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-34.8263
-76.2979
-125.0228
10.2305
-0.0337
-0.0090
Report data
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