GENERAL INFO

Title: 000016732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -503.108358866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9440 -0.5376 0.0001 1.0864

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8405 -69.6274 -82.8594 -0.7015 -0.0006 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -503.108364014 Eh
Zero-point correction 0.226810 Eh
Thermal correction to Energy 0.238669 Eh
Thermal correction to Enthalpy 0.239614 Eh
Thermal correction to Gibbs Free Energy 0.189850 Eh
Sum of electronic and zero-point Energies -502.881554 Eh
Sum of electronic and thermal Energies -502.869695 Eh
Sum of electronic and thermal Enthalpies -502.868750 Eh
Sum of electronic and thermal Free Energies -502.918514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9290 0.5635 0.0001 1.0865

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9344 -69.7281 -82.8599 -0.7444 0.0006 0.0005

Report data Creative Commons License
This HTML file Creative Commons License