GENERAL INFO

Title: 000180594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -499.934391676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5879 1.2239 -0.0092 1.3578

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8526 -65.9537 -69.1168 5.2702 2.5147 0.8938

JOB |

Energies

Energy Value Units
SCF Done: -499.934416704 Eh
Zero-point correction 0.188926 Eh
Thermal correction to Energy 0.200256 Eh
Thermal correction to Enthalpy 0.201200 Eh
Thermal correction to Gibbs Free Energy 0.152214 Eh
Sum of electronic and zero-point Energies -499.745490 Eh
Sum of electronic and thermal Energies -499.734161 Eh
Sum of electronic and thermal Enthalpies -499.733217 Eh
Sum of electronic and thermal Free Energies -499.782202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5682 1.2304 0.0827 1.3578

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6832 -66.1707 -69.0168 4.8175 2.7910 0.9909

Report data Creative Commons License
This HTML file Creative Commons License