GENERAL INFO

Title: 000264498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H20O
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: -1152.67695311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0594 0.0383 2.0807 3.7001

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3259 -148.3246 -164.8667 0.9439 -8.6729 -2.2108

JOB |

Energies

Energy Value Units
SCF Done: -1152.67687188 Eh
Zero-point correction 0.387309 Eh
Thermal correction to Energy 0.409742 Eh
Thermal correction to Enthalpy 0.410686 Eh
Thermal correction to Gibbs Free Energy 0.333329 Eh
Sum of electronic and zero-point Energies -1152.289563 Eh
Sum of electronic and thermal Energies -1152.267130 Eh
Sum of electronic and thermal Enthalpies -1152.266186 Eh
Sum of electronic and thermal Free Energies -1152.343543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2663 0.2150 -1.7243 3.6998

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7709 -147.9722 -163.5336 1.7994 -7.2988 1.0167

Report data Creative Commons License
This HTML file Creative Commons License