GENERAL INFO

Title: 000162096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -808.183255785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8468 -2.7862 -1.3358 3.5997

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1101 -111.7018 -111.0720 -12.7504 -11.8409 -6.5616

JOB |

Energies

Energy Value Units
SCF Done: -808.183225112 Eh
Zero-point correction 0.318964 Eh
Thermal correction to Energy 0.335422 Eh
Thermal correction to Enthalpy 0.336366 Eh
Thermal correction to Gibbs Free Energy 0.276616 Eh
Sum of electronic and zero-point Energies -807.864261 Eh
Sum of electronic and thermal Energies -807.847803 Eh
Sum of electronic and thermal Enthalpies -807.846859 Eh
Sum of electronic and thermal Free Energies -807.906609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7143 2.8246 -1.4282 3.5995

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9876 -112.6797 -111.7073 -12.3250 11.8389 7.2800

Report data Creative Commons License
This HTML file Creative Commons License