GENERAL INFO

Title: 000081635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -498.734113906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5876 0.0002 0.0004 1.5876

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1170 -65.0151 -66.4093 0.0001 0.0003 2.1572

JOB |

Energies

Energy Value Units
SCF Done: -498.734120189 Eh
Zero-point correction 0.170210 Eh
Thermal correction to Energy 0.179047 Eh
Thermal correction to Enthalpy 0.179991 Eh
Thermal correction to Gibbs Free Energy 0.136464 Eh
Sum of electronic and zero-point Energies -498.563910 Eh
Sum of electronic and thermal Energies -498.555074 Eh
Sum of electronic and thermal Enthalpies -498.554129 Eh
Sum of electronic and thermal Free Energies -498.597656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5877 0.0002 0.0003 1.5877

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4484 -64.9686 -66.4557 0.0001 0.0000 2.1418

Report data Creative Commons License
This HTML file Creative Commons License