GENERAL INFO

Title: 000089908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57722
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: -498.743372184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5157 4.2232 -0.1833 5.4981

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5109 -67.0611 -67.1116 -8.4135 -0.5287 -0.0121

JOB |

Energies

Energy Value Units
SCF Done: -498.743378457 Eh
Zero-point correction 0.166756 Eh
Thermal correction to Energy 0.177257 Eh
Thermal correction to Enthalpy 0.178201 Eh
Thermal correction to Gibbs Free Energy 0.130253 Eh
Sum of electronic and zero-point Energies -498.576623 Eh
Sum of electronic and thermal Energies -498.566122 Eh
Sum of electronic and thermal Enthalpies -498.565178 Eh
Sum of electronic and thermal Free Energies -498.613126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3890 4.3293 0.0042 5.4981

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7556 -67.1987 -67.1457 8.4506 0.0317 -0.0041

Report data Creative Commons License
This HTML file Creative Commons License