GENERAL INFO

Title: 000101297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82811
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: -503.105994669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0442 -0.7158 0.0167 0.7174

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0614 -69.7743 -82.8011 0.4848 -0.0996 -0.2709

JOB |

Energies

Energy Value Units
SCF Done: -503.105993659 Eh
Zero-point correction 0.226933 Eh
Thermal correction to Energy 0.238936 Eh
Thermal correction to Enthalpy 0.239881 Eh
Thermal correction to Gibbs Free Energy 0.189504 Eh
Sum of electronic and zero-point Energies -502.879060 Eh
Sum of electronic and thermal Energies -502.867057 Eh
Sum of electronic and thermal Enthalpies -502.866113 Eh
Sum of electronic and thermal Free Energies -502.916490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0446 -0.7160 0.0016 0.7174

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0625 -69.8956 -82.8071 0.4652 0.0019 -0.0021

Report data Creative Commons License
This HTML file Creative Commons License