GENERAL INFO

Title: 000006677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 H 18 O 4
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: -1453.06130373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.4717 0.0000 0.4717

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.4198 -166.8011 -190.2374 0.0003 23.6400 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1453.06130541 Eh
Zero-point correction 0.386793 Eh
Thermal correction to Energy 0.413844 Eh
Thermal correction to Enthalpy 0.414789 Eh
Thermal correction to Gibbs Free Energy 0.328573 Eh
Sum of electronic and zero-point Energies -1452.674512 Eh
Sum of electronic and thermal Energies -1452.647461 Eh
Sum of electronic and thermal Enthalpies -1452.646517 Eh
Sum of electronic and thermal Free Energies -1452.732732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.4717 0.0001 0.4717

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.7100 -166.8393 -189.9471 0.0005 -23.5944 0.0004

Report data Creative Commons License
This HTML file Creative Commons License