GENERAL INFO

Title: 000279972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16O2
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: -920.944350117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9430 -1.9345 -0.3095 2.7592

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8606 -112.4797 -125.4542 -7.6841 5.8265 -3.2625

JOB |

Energies

Energy Value Units
SCF Done: -920.944312537 Eh
Zero-point correction 0.297774 Eh
Thermal correction to Energy 0.316500 Eh
Thermal correction to Enthalpy 0.317444 Eh
Thermal correction to Gibbs Free Energy 0.249152 Eh
Sum of electronic and zero-point Energies -920.646539 Eh
Sum of electronic and thermal Energies -920.627813 Eh
Sum of electronic and thermal Enthalpies -920.626868 Eh
Sum of electronic and thermal Free Energies -920.695160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1394 -1.6899 -0.4249 2.7593

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9997 -110.0860 -127.0308 -7.4448 3.8086 -0.4651

Report data Creative Commons License
This HTML file Creative Commons License