GENERAL INFO

Title: 000023150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16266
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: -466.241983080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2090 0.3568 0.0855 0.4223

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8598 -68.7130 -75.2005 0.6954 -0.3196 0.1973

JOB |

Energies

Energy Value Units
SCF Done: -466.242011106 Eh
Zero-point correction 0.243051 Eh
Thermal correction to Energy 0.255291 Eh
Thermal correction to Enthalpy 0.256235 Eh
Thermal correction to Gibbs Free Energy 0.205370 Eh
Sum of electronic and zero-point Energies -465.998961 Eh
Sum of electronic and thermal Energies -465.986720 Eh
Sum of electronic and thermal Enthalpies -465.985776 Eh
Sum of electronic and thermal Free Energies -466.036642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1828 -0.3711 -0.0837 0.4221

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7596 -68.8203 -75.2026 -0.6249 0.3013 0.1904

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