GENERAL INFO

Title: 000101219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 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: -687.843010840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0678 -4.1820 -0.0005 8.2124

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9972 -83.8169 -94.6436 -14.1182 -0.0028 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -687.843010149 Eh
Zero-point correction 0.175664 Eh
Thermal correction to Energy 0.187184 Eh
Thermal correction to Enthalpy 0.188128 Eh
Thermal correction to Gibbs Free Energy 0.137674 Eh
Sum of electronic and zero-point Energies -687.667347 Eh
Sum of electronic and thermal Energies -687.655827 Eh
Sum of electronic and thermal Enthalpies -687.654882 Eh
Sum of electronic and thermal Free Energies -687.705336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0836 4.1552 0.0005 8.2123

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7462 -83.6215 -94.6437 13.8759 0.0029 0.0001

Report data Creative Commons License
This HTML file Creative Commons License