GENERAL INFO

Title: 000095443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -771.818516818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8293 -100.5585 -131.2365 0.1776 0.0435 1.2536

JOB |

Energies

Energy Value Units
SCF Done: -771.818534097 Eh
Zero-point correction 0.309681 Eh
Thermal correction to Energy 0.327639 Eh
Thermal correction to Enthalpy 0.328583 Eh
Thermal correction to Gibbs Free Energy 0.261025 Eh
Sum of electronic and zero-point Energies -771.508853 Eh
Sum of electronic and thermal Energies -771.490895 Eh
Sum of electronic and thermal Enthalpies -771.489951 Eh
Sum of electronic and thermal Free Energies -771.557510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8269 -100.5080 -131.2882 -0.1747 -0.0452 0.0257

Report data Creative Commons License
This HTML file Creative Commons License