GENERAL INFO

Title: 000138561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16
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: -466.195995259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1900 -0.0283 0.4355 0.4759

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3039 -70.4512 -76.2208 -0.0538 1.1516 0.2920

JOB |

Energies

Energy Value Units
SCF Done: -466.195989003 Eh
Zero-point correction 0.241468 Eh
Thermal correction to Energy 0.253806 Eh
Thermal correction to Enthalpy 0.254750 Eh
Thermal correction to Gibbs Free Energy 0.202786 Eh
Sum of electronic and zero-point Energies -465.954521 Eh
Sum of electronic and thermal Energies -465.942183 Eh
Sum of electronic and thermal Enthalpies -465.941239 Eh
Sum of electronic and thermal Free Energies -465.993203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1842 0.0292 -0.4379 0.4759

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3275 -70.4525 -76.2908 0.0522 -1.1170 0.3053

Report data Creative Commons License
This HTML file Creative Commons License