GENERAL INFO

Title: 000141074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14
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: -464.931034082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4858 -0.0756 0.0004 0.4917

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7384 -71.7965 -67.1785 1.9889 -0.0067 0.0101

JOB |

Energies

Energy Value Units
SCF Done: -464.931022496 Eh
Zero-point correction 0.221452 Eh
Thermal correction to Energy 0.231469 Eh
Thermal correction to Enthalpy 0.232413 Eh
Thermal correction to Gibbs Free Energy 0.186377 Eh
Sum of electronic and zero-point Energies -464.709571 Eh
Sum of electronic and thermal Energies -464.699554 Eh
Sum of electronic and thermal Enthalpies -464.698609 Eh
Sum of electronic and thermal Free Energies -464.744645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4872 0.0001 -0.0663 0.4917

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8957 -67.1786 -71.7229 0.0027 -2.0066 0.0049

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