GENERAL INFO

Title: 000040812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 14 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: -995.943578558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1328 -0.0809 1.4928 1.5009

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5378 -112.4010 -151.5853 2.9525 -4.9309 -6.6205

JOB |

Energies

Energy Value Units
SCF Done: -995.943621523 Eh
Zero-point correction 0.290171 Eh
Thermal correction to Energy 0.308279 Eh
Thermal correction to Enthalpy 0.309223 Eh
Thermal correction to Gibbs Free Energy 0.242562 Eh
Sum of electronic and zero-point Energies -995.653451 Eh
Sum of electronic and thermal Energies -995.635342 Eh
Sum of electronic and thermal Enthalpies -995.634398 Eh
Sum of electronic and thermal Free Energies -995.701060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1310 -0.0580 -1.4942 1.5010

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1286 -112.9927 -151.3477 -2.7471 -5.5738 6.3962

Report data Creative Commons License
This HTML file Creative Commons License