GENERAL INFO

Title: 000006943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 O 1
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: -424.809337131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1138 -0.6001 -0.0002 1.2651

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9044 -53.1988 -64.7859 4.6534 0.0003 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -424.809360629 Eh
Zero-point correction 0.185093 Eh
Thermal correction to Energy 0.195203 Eh
Thermal correction to Enthalpy 0.196147 Eh
Thermal correction to Gibbs Free Energy 0.149632 Eh
Sum of electronic and zero-point Energies -424.624267 Eh
Sum of electronic and thermal Energies -424.614158 Eh
Sum of electronic and thermal Enthalpies -424.613214 Eh
Sum of electronic and thermal Free Energies -424.659728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1295 0.5701 0.0001 1.2652

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3930 -53.4738 -64.7863 -4.7322 0.0000 -0.0020

Report data Creative Commons License
This HTML file Creative Commons License