GENERAL INFO

Title: 000141743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73133
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: -468.610574604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1051 0.0294 0.0372 0.1153

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8803 -76.0600 -75.1809 0.4021 -0.1007 -0.6201

JOB |

Energies

Energy Value Units
SCF Done: -468.610607539 Eh
Zero-point correction 0.292561 Eh
Thermal correction to Energy 0.303341 Eh
Thermal correction to Enthalpy 0.304285 Eh
Thermal correction to Gibbs Free Energy 0.256650 Eh
Sum of electronic and zero-point Energies -468.318047 Eh
Sum of electronic and thermal Energies -468.307267 Eh
Sum of electronic and thermal Enthalpies -468.306323 Eh
Sum of electronic and thermal Free Energies -468.353958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1047 0.0325 -0.0364 0.1155

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9112 -76.0343 -75.1808 -0.4032 -0.0786 0.6257

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