GENERAL INFO

Title: 000136427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14
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: -541.143245240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2107 0.3238 0.0300 0.3875

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5389 -78.4607 -80.2096 2.8639 -1.4821 -0.0928

JOB |

Energies

Energy Value Units
SCF Done: -541.143236816 Eh
Zero-point correction 0.233011 Eh
Thermal correction to Energy 0.244560 Eh
Thermal correction to Enthalpy 0.245504 Eh
Thermal correction to Gibbs Free Energy 0.193265 Eh
Sum of electronic and zero-point Energies -540.910226 Eh
Sum of electronic and thermal Energies -540.898677 Eh
Sum of electronic and thermal Enthalpies -540.897732 Eh
Sum of electronic and thermal Free Energies -540.949972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1613 0.3034 -0.1789 0.3874

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6559 -79.4497 -80.1568 1.4666 -2.7541 -0.3722

Report data Creative Commons License
This HTML file Creative Commons License