GENERAL INFO

Title: 000095509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -460.678180510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9722 -1.1231 0.0004 4.1279

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0167 -60.2233 -63.4181 4.7308 -0.0014 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -460.678180295 Eh
Zero-point correction 0.158239 Eh
Thermal correction to Energy 0.169314 Eh
Thermal correction to Enthalpy 0.170258 Eh
Thermal correction to Gibbs Free Energy 0.120755 Eh
Sum of electronic and zero-point Energies -460.519941 Eh
Sum of electronic and thermal Energies -460.508866 Eh
Sum of electronic and thermal Enthalpies -460.507922 Eh
Sum of electronic and thermal Free Energies -460.557425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9706 -1.1285 0.0000 4.1279

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1019 -60.2741 -63.4181 -4.7915 0.0003 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License