GENERAL INFO

Title: 000272483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14
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: -465.018760761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2364 0.5398 0.1196 0.6013

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1927 -65.9324 -76.0655 0.7041 -0.1748 0.0494

JOB |

Energies

Energy Value Units
SCF Done: -465.018733356 Eh
Zero-point correction 0.221410 Eh
Thermal correction to Energy 0.232655 Eh
Thermal correction to Enthalpy 0.233599 Eh
Thermal correction to Gibbs Free Energy 0.180291 Eh
Sum of electronic and zero-point Energies -464.797324 Eh
Sum of electronic and thermal Energies -464.786078 Eh
Sum of electronic and thermal Enthalpies -464.785134 Eh
Sum of electronic and thermal Free Energies -464.838442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2258 -0.5390 0.1422 0.6014

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1871 -66.0331 -76.0443 0.7133 0.2019 -0.4391

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