GENERAL INFO

Title: 000146462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -919.802315148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6402 1.5354 -0.9254 2.4298

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5978 -106.5917 -135.6406 -4.3996 4.2431 5.8852

JOB |

Energies

Energy Value Units
SCF Done: -919.802256451 Eh
Zero-point correction 0.278359 Eh
Thermal correction to Energy 0.295138 Eh
Thermal correction to Enthalpy 0.296082 Eh
Thermal correction to Gibbs Free Energy 0.234224 Eh
Sum of electronic and zero-point Energies -919.523897 Eh
Sum of electronic and thermal Energies -919.507118 Eh
Sum of electronic and thermal Enthalpies -919.506174 Eh
Sum of electronic and thermal Free Energies -919.568032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6922 -1.4372 0.9873 2.4298

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7841 -105.8090 -136.1001 3.9379 -4.8709 4.0482

Report data Creative Commons License
This HTML file Creative Commons License