GENERAL INFO

Title: 000034170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21419
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: -498.781311311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6299 -0.3739 0.2230 1.6870

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0913 -58.3275 -67.7321 -4.8097 0.1192 -0.9186

JOB |

Energies

Energy Value Units
SCF Done: -498.781337630 Eh
Zero-point correction 0.168068 Eh
Thermal correction to Energy 0.178241 Eh
Thermal correction to Enthalpy 0.179185 Eh
Thermal correction to Gibbs Free Energy 0.132001 Eh
Sum of electronic and zero-point Energies -498.613269 Eh
Sum of electronic and thermal Energies -498.603097 Eh
Sum of electronic and thermal Enthalpies -498.602153 Eh
Sum of electronic and thermal Free Energies -498.649337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6509 -0.2875 0.1946 1.6870

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1684 -57.9513 -67.5778 -4.5283 0.3004 -1.5128

Report data Creative Commons License
This HTML file Creative Commons License