GENERAL INFO

Title: 000013229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16
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: -466.228686015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5910 0.0073 0.0404 0.5924

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4946 -73.7515 -71.7065 0.1402 -0.0823 4.3352

JOB |

Energies

Energy Value Units
SCF Done: -466.228528975 Eh
Zero-point correction 0.246508 Eh
Thermal correction to Energy 0.257065 Eh
Thermal correction to Enthalpy 0.258009 Eh
Thermal correction to Gibbs Free Energy 0.209372 Eh
Sum of electronic and zero-point Energies -465.982021 Eh
Sum of electronic and thermal Energies -465.971464 Eh
Sum of electronic and thermal Enthalpies -465.970520 Eh
Sum of electronic and thermal Free Energies -466.019157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5907 -0.0416 0.0011 0.5921

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6665 -70.4613 -74.9976 0.0606 0.1479 -3.8335

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