GENERAL INFO

Title: 000009162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -845.640258321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0398 -0.0001 0.0398

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4246 -106.9826 -137.3253 0.0000 -0.0002 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -845.640258321 Eh
Zero-point correction 0.284116 Eh
Thermal correction to Energy 0.299167 Eh
Thermal correction to Enthalpy 0.300111 Eh
Thermal correction to Gibbs Free Energy 0.241989 Eh
Sum of electronic and zero-point Energies -845.356143 Eh
Sum of electronic and thermal Energies -845.341091 Eh
Sum of electronic and thermal Enthalpies -845.340147 Eh
Sum of electronic and thermal Free Energies -845.398269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0398 0.0001 0.0398

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4246 -106.9831 -137.3253 0.0000 -0.0002 0.0007

Report data Creative Commons License
This HTML file Creative Commons License