GENERAL INFO

Title: 000069904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 O 3
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: -689.279724157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0060 -0.0036 -0.0006 0.0070

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9893 -94.9365 -86.8661 0.0087 -0.0004 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -689.279710145 Eh
Zero-point correction 0.207561 Eh
Thermal correction to Energy 0.222872 Eh
Thermal correction to Enthalpy 0.223816 Eh
Thermal correction to Gibbs Free Energy 0.164281 Eh
Sum of electronic and zero-point Energies -689.072149 Eh
Sum of electronic and thermal Energies -689.056839 Eh
Sum of electronic and thermal Enthalpies -689.055894 Eh
Sum of electronic and thermal Free Energies -689.115429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0068 0.0014 0.0006 0.0069

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9571 -94.9660 -86.8670 -0.0271 -0.0001 -0.0006

Report data Creative Commons License
This HTML file Creative Commons License