GENERAL INFO

Title: 000071755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -688.045141273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7599 -0.6052 -0.0009 2.8255

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3354 -87.7558 -85.6309 12.2791 -0.0033 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -688.045145985 Eh
Zero-point correction 0.187807 Eh
Thermal correction to Energy 0.200680 Eh
Thermal correction to Enthalpy 0.201624 Eh
Thermal correction to Gibbs Free Energy 0.148331 Eh
Sum of electronic and zero-point Energies -687.857339 Eh
Sum of electronic and thermal Energies -687.844466 Eh
Sum of electronic and thermal Enthalpies -687.843522 Eh
Sum of electronic and thermal Free Energies -687.896815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7679 -0.5674 -0.0009 2.8255

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0611 -88.0424 -85.6309 12.4384 -0.0029 0.0000

Report data Creative Commons License
This HTML file Creative Commons License