GENERAL INFO

Title: 000139497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74370
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: -466.231350913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6742 -0.3155 -0.0217 0.7447

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4260 -68.3559 -75.9204 -0.0837 1.0874 -1.2573

JOB |

Energies

Energy Value Units
SCF Done: -466.231359630 Eh
Zero-point correction 0.246044 Eh
Thermal correction to Energy 0.256905 Eh
Thermal correction to Enthalpy 0.257849 Eh
Thermal correction to Gibbs Free Energy 0.209581 Eh
Sum of electronic and zero-point Energies -465.985316 Eh
Sum of electronic and thermal Energies -465.974455 Eh
Sum of electronic and thermal Enthalpies -465.973510 Eh
Sum of electronic and thermal Free Energies -466.021778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6543 0.3563 0.0220 0.7454

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6089 -68.3977 -75.9064 0.2703 -1.1780 -1.2110

Report data Creative Commons License
This HTML file Creative Commons License