GENERAL INFO

Title: 000152200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -1003.28425108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5496 -2.5695 -2.1631 3.4034

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9355 -143.1439 -139.9978 18.9363 5.0387 -6.2396

JOB |

Energies

Energy Value Units
SCF Done: -1003.28423876 Eh
Zero-point correction 0.435759 Eh
Thermal correction to Energy 0.459339 Eh
Thermal correction to Enthalpy 0.460283 Eh
Thermal correction to Gibbs Free Energy 0.382078 Eh
Sum of electronic and zero-point Energies -1002.848480 Eh
Sum of electronic and thermal Energies -1002.824900 Eh
Sum of electronic and thermal Enthalpies -1002.823956 Eh
Sum of electronic and thermal Free Energies -1002.902161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5346 2.5284 2.2148 3.4035

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7801 -143.3381 -140.2690 -18.9541 -5.5796 -6.4192

Report data Creative Commons License
This HTML file Creative Commons License