GENERAL INFO

Title: 000143699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77757
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: -464.945758833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3082 0.0000 -0.1110 0.3275

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5021 -67.0282 -75.0234 -0.0060 1.4085 0.0415

JOB |

Energies

Energy Value Units
SCF Done: -464.945748740 Eh
Zero-point correction 0.221482 Eh
Thermal correction to Energy 0.231379 Eh
Thermal correction to Enthalpy 0.232323 Eh
Thermal correction to Gibbs Free Energy 0.186798 Eh
Sum of electronic and zero-point Energies -464.724267 Eh
Sum of electronic and thermal Energies -464.714370 Eh
Sum of electronic and thermal Enthalpies -464.713426 Eh
Sum of electronic and thermal Free Energies -464.758951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3110 0.0003 0.1018 0.3273

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4453 -67.0282 -75.1063 -0.0025 -1.2352 -0.0025

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