GENERAL INFO

Title: 000228101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10O2
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: -612.963774821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2025 -1.7364 -0.0866 2.1139

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9907 -76.6233 -85.3550 -1.0536 1.0174 -0.1030

JOB |

Energies

Energy Value Units
SCF Done: -612.963765111 Eh
Zero-point correction 0.185829 Eh
Thermal correction to Energy 0.197516 Eh
Thermal correction to Enthalpy 0.198460 Eh
Thermal correction to Gibbs Free Energy 0.147655 Eh
Sum of electronic and zero-point Energies -612.777936 Eh
Sum of electronic and thermal Energies -612.766249 Eh
Sum of electronic and thermal Enthalpies -612.765305 Eh
Sum of electronic and thermal Free Energies -612.816110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2169 1.7286 0.0014 2.1140

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9670 -76.3145 -85.4027 1.0394 0.0003 -0.0103

Report data Creative Commons License
This HTML file Creative Commons License