GENERAL INFO

Title: 000138033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70525
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: -466.206292120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6986 -0.0664 0.0213 0.7020

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4977 -68.0225 -78.7295 0.0656 -0.1214 -2.2219

JOB |

Energies

Energy Value Units
SCF Done: -466.206314424 Eh
Zero-point correction 0.241527 Eh
Thermal correction to Energy 0.253991 Eh
Thermal correction to Enthalpy 0.254935 Eh
Thermal correction to Gibbs Free Energy 0.202610 Eh
Sum of electronic and zero-point Energies -465.964787 Eh
Sum of electronic and thermal Energies -465.952323 Eh
Sum of electronic and thermal Enthalpies -465.951379 Eh
Sum of electronic and thermal Free Energies -466.003705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6978 -0.0777 -0.0025 0.7021

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7808 -67.5779 -79.1742 -0.0804 -0.0072 -0.0175

Report data Creative Commons License
This HTML file Creative Commons License