GENERAL INFO

Title: 000086038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -617.240344878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0509 -0.3958 -0.3145 0.5081

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5404 -90.8889 -87.5808 1.9288 4.5623 0.2003

JOB |

Energies

Energy Value Units
SCF Done: -617.240351440 Eh
Zero-point correction 0.246488 Eh
Thermal correction to Energy 0.258833 Eh
Thermal correction to Enthalpy 0.259777 Eh
Thermal correction to Gibbs Free Energy 0.206937 Eh
Sum of electronic and zero-point Energies -616.993863 Eh
Sum of electronic and thermal Energies -616.981518 Eh
Sum of electronic and thermal Enthalpies -616.980574 Eh
Sum of electronic and thermal Free Energies -617.033414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0697 0.4022 -0.3022 0.5079

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4244 -91.1012 -87.4989 1.9291 -4.4928 -0.0817

Report data Creative Commons License
This HTML file Creative Commons License