GENERAL INFO

Title: 000085377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18
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: -809.943409510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2479 -0.0562 0.0303 0.2560

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9753 -106.9992 -130.7515 0.7108 0.2299 -0.5612

JOB |

Energies

Energy Value Units
SCF Done: -809.943401433 Eh
Zero-point correction 0.320661 Eh
Thermal correction to Energy 0.337585 Eh
Thermal correction to Enthalpy 0.338529 Eh
Thermal correction to Gibbs Free Energy 0.276362 Eh
Sum of electronic and zero-point Energies -809.622741 Eh
Sum of electronic and thermal Energies -809.605817 Eh
Sum of electronic and thermal Enthalpies -809.604873 Eh
Sum of electronic and thermal Free Energies -809.667039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2482 0.0559 -0.0280 0.2560

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9791 -106.9898 -130.7601 -0.7195 -0.2908 0.1329

Report data Creative Commons License
This HTML file Creative Commons License