GENERAL INFO

Title: 000010331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 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: -571.520350500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2702 2.5872 -0.0003 3.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5940 -66.0936 -71.3904 -9.1894 0.0020 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -571.520347583 Eh
Zero-point correction 0.128136 Eh
Thermal correction to Energy 0.137310 Eh
Thermal correction to Enthalpy 0.138255 Eh
Thermal correction to Gibbs Free Energy 0.093207 Eh
Sum of electronic and zero-point Energies -571.392212 Eh
Sum of electronic and thermal Energies -571.383037 Eh
Sum of electronic and thermal Enthalpies -571.382093 Eh
Sum of electronic and thermal Free Energies -571.427141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2310 2.6210 0.0003 3.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8827 -66.3683 -71.3904 8.7859 0.0016 0.0006

Report data Creative Commons License
This HTML file Creative Commons License