GENERAL INFO

Title: 000016137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10938
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: -466.231544982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7033 0.2912 -0.0369 0.7621

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7075 -68.6249 -76.6865 -0.0863 0.3171 -0.6616

JOB |

Energies

Energy Value Units
SCF Done: -466.231573484 Eh
Zero-point correction 0.245170 Eh
Thermal correction to Energy 0.256083 Eh
Thermal correction to Enthalpy 0.257028 Eh
Thermal correction to Gibbs Free Energy 0.209516 Eh
Sum of electronic and zero-point Energies -465.986403 Eh
Sum of electronic and thermal Energies -465.975490 Eh
Sum of electronic and thermal Enthalpies -465.974546 Eh
Sum of electronic and thermal Free Energies -466.022058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6934 0.3137 -0.0359 0.7619

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8805 -68.6064 -76.6929 -0.0216 0.3053 -0.6262

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