GENERAL INFO

Title: 000144037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77501
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: -464.938826658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4655 0.0006 -0.0453 0.4677

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6115 -70.6725 -70.8135 0.0039 0.7829 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -464.938825740 Eh
Zero-point correction 0.219415 Eh
Thermal correction to Energy 0.230232 Eh
Thermal correction to Enthalpy 0.231176 Eh
Thermal correction to Gibbs Free Energy 0.183257 Eh
Sum of electronic and zero-point Energies -464.719410 Eh
Sum of electronic and thermal Energies -464.708594 Eh
Sum of electronic and thermal Enthalpies -464.707650 Eh
Sum of electronic and thermal Free Energies -464.755568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4657 0.0000 -0.0434 0.4677

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6984 -70.6726 -70.8086 -0.0001 -0.8082 0.0001

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