GENERAL INFO

Title: 000141341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73430
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: -464.903001216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1923 0.0836 0.0004 0.2097

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5737 -71.5672 -67.2026 3.0037 0.0346 -0.0430

JOB |

Energies

Energy Value Units
SCF Done: -464.902983079 Eh
Zero-point correction 0.218775 Eh
Thermal correction to Energy 0.229617 Eh
Thermal correction to Enthalpy 0.230562 Eh
Thermal correction to Gibbs Free Energy 0.182921 Eh
Sum of electronic and zero-point Energies -464.684208 Eh
Sum of electronic and thermal Energies -464.673366 Eh
Sum of electronic and thermal Enthalpies -464.672422 Eh
Sum of electronic and thermal Free Energies -464.720062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1984 0.0676 0.0000 0.2096

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1198 -72.0576 -67.2023 2.9555 -0.0030 0.0067

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