GENERAL INFO

Title: 000278207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20
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: -468.606221410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0967 0.0271 -0.0648 0.1195

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2419 -74.8742 -76.1482 0.2013 -0.5631 0.2371

JOB |

Energies

Energy Value Units
SCF Done: -468.606209870 Eh
Zero-point correction 0.290073 Eh
Thermal correction to Energy 0.302137 Eh
Thermal correction to Enthalpy 0.303081 Eh
Thermal correction to Gibbs Free Energy 0.253271 Eh
Sum of electronic and zero-point Energies -468.316137 Eh
Sum of electronic and thermal Energies -468.304073 Eh
Sum of electronic and thermal Enthalpies -468.303129 Eh
Sum of electronic and thermal Free Energies -468.352939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0978 0.0253 -0.0633 0.1192

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2193 -74.8935 -76.1485 0.1911 -0.5375 0.2748

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