GENERAL INFO

Title: 000088247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56622
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: -466.192313822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4511 -0.3410 0.0733 0.5702

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2907 -68.8495 -77.8863 -0.0878 1.8256 -0.2898

JOB |

Energies

Energy Value Units
SCF Done: -466.192286209 Eh
Zero-point correction 0.241592 Eh
Thermal correction to Energy 0.253934 Eh
Thermal correction to Enthalpy 0.254878 Eh
Thermal correction to Gibbs Free Energy 0.204257 Eh
Sum of electronic and zero-point Energies -465.950694 Eh
Sum of electronic and thermal Energies -465.938352 Eh
Sum of electronic and thermal Enthalpies -465.937408 Eh
Sum of electronic and thermal Free Energies -465.988029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5658 -0.0631 0.0315 0.5702

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3064 -68.7740 -78.0811 0.2179 1.0234 0.6734

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