GENERAL INFO

Title: 000142084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76647
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: -466.153636392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7385 0.0001 -0.1116 0.7469

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2119 -70.5967 -74.2450 -0.0003 1.8148 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -466.153590609 Eh
Zero-point correction 0.245093 Eh
Thermal correction to Energy 0.255399 Eh
Thermal correction to Enthalpy 0.256343 Eh
Thermal correction to Gibbs Free Energy 0.209525 Eh
Sum of electronic and zero-point Energies -465.908498 Eh
Sum of electronic and thermal Energies -465.898191 Eh
Sum of electronic and thermal Enthalpies -465.897247 Eh
Sum of electronic and thermal Free Energies -465.944065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7416 -0.0001 -0.0890 0.7469

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1942 -70.5972 -74.3482 0.0000 -1.7641 0.0003

Report data Creative Commons License
This HTML file Creative Commons License