GENERAL INFO

Title: 000075933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -503.104908969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5864 -0.0621 0.0001 0.5896

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2785 -68.6339 -82.8243 0.9459 -0.0001 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -503.104846598 Eh
Zero-point correction 0.227346 Eh
Thermal correction to Energy 0.239138 Eh
Thermal correction to Enthalpy 0.240083 Eh
Thermal correction to Gibbs Free Energy 0.190516 Eh
Sum of electronic and zero-point Energies -502.877501 Eh
Sum of electronic and thermal Energies -502.865708 Eh
Sum of electronic and thermal Enthalpies -502.864764 Eh
Sum of electronic and thermal Free Energies -502.914331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5898 -0.0052 0.0001 0.5898

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1905 -68.8244 -82.8221 0.9934 -0.0001 -0.0003

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