GENERAL INFO

Title: 000017217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12
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: -501.871407661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1043 -0.0986 0.0677 0.1586

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4986 -68.0502 -80.3425 -0.0111 -2.3504 1.2977

JOB |

Energies

Energy Value Units
SCF Done: -501.871415033 Eh
Zero-point correction 0.205214 Eh
Thermal correction to Energy 0.215970 Eh
Thermal correction to Enthalpy 0.216914 Eh
Thermal correction to Gibbs Free Energy 0.168328 Eh
Sum of electronic and zero-point Energies -501.666201 Eh
Sum of electronic and thermal Energies -501.655445 Eh
Sum of electronic and thermal Enthalpies -501.654501 Eh
Sum of electronic and thermal Free Energies -501.703087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0900 0.1152 -0.0614 0.1586

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3709 -68.2022 -80.3275 0.2851 2.3439 1.4509

Report data Creative Commons License
This HTML file Creative Commons License