GENERAL INFO

Title: 000025667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17452
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: -466.239254170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3908 0.1644 -0.0052 0.4240

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4084 -68.7732 -75.9188 1.0293 -0.4705 -0.3215

JOB |

Energies

Energy Value Units
SCF Done: -466.239250200 Eh
Zero-point correction 0.244418 Eh
Thermal correction to Energy 0.255954 Eh
Thermal correction to Enthalpy 0.256898 Eh
Thermal correction to Gibbs Free Energy 0.206804 Eh
Sum of electronic and zero-point Energies -465.994832 Eh
Sum of electronic and thermal Energies -465.983296 Eh
Sum of electronic and thermal Enthalpies -465.982352 Eh
Sum of electronic and thermal Free Energies -466.032446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3895 -0.1677 0.0036 0.4241

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4590 -68.8003 -75.9186 -1.0552 0.4898 -0.2951

Report data Creative Commons License
This HTML file Creative Commons License