GENERAL INFO

Title: 000136909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20
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: -468.543503564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0748 0.2734 0.0695 0.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3396 -77.2447 -75.7127 0.3923 -1.0468 -0.3204

JOB |

Energies

Energy Value Units
SCF Done: -468.543501827 Eh
Zero-point correction 0.289494 Eh
Thermal correction to Energy 0.302297 Eh
Thermal correction to Enthalpy 0.303241 Eh
Thermal correction to Gibbs Free Energy 0.251196 Eh
Sum of electronic and zero-point Energies -468.254008 Eh
Sum of electronic and thermal Energies -468.241205 Eh
Sum of electronic and thermal Enthalpies -468.240261 Eh
Sum of electronic and thermal Free Energies -468.292305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0799 0.2716 0.0708 0.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3491 -77.2732 -75.7253 0.5461 -1.0141 -0.3542

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