GENERAL INFO

Title: 000139930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74084
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: -465.032796996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7452 0.0000 0.1261 0.7558

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3105 -67.3546 -74.3973 -0.0002 -2.0344 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -465.032810761 Eh
Zero-point correction 0.226107 Eh
Thermal correction to Energy 0.234959 Eh
Thermal correction to Enthalpy 0.235903 Eh
Thermal correction to Gibbs Free Energy 0.192599 Eh
Sum of electronic and zero-point Energies -464.806704 Eh
Sum of electronic and thermal Energies -464.797852 Eh
Sum of electronic and thermal Enthalpies -464.796908 Eh
Sum of electronic and thermal Free Energies -464.840212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7415 0.0000 -0.1472 0.7560

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3377 -67.3546 -74.5140 0.0000 -1.8915 0.0000

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