GENERAL INFO

Title: 000016883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -539.928418872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2767 -0.0357 -0.0457 0.2827

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5275 -86.3895 -74.6303 -0.4534 -0.2455 6.5007

JOB |

Energies

Energy Value Units
SCF Done: -539.928435785 Eh
Zero-point correction 0.210687 Eh
Thermal correction to Energy 0.222198 Eh
Thermal correction to Enthalpy 0.223142 Eh
Thermal correction to Gibbs Free Energy 0.172478 Eh
Sum of electronic and zero-point Energies -539.717749 Eh
Sum of electronic and thermal Energies -539.706238 Eh
Sum of electronic and thermal Enthalpies -539.705293 Eh
Sum of electronic and thermal Free Energies -539.755958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2770 0.0552 0.0157 0.2828

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5071 -71.7509 -89.2685 -0.4036 -0.2741 0.3675

Report data Creative Commons License
This HTML file Creative Commons License