GENERAL INFO

Title: 000139758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74201
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: -468.628061601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0118 -0.0287 -0.0249 0.0398

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0911 -75.7721 -75.5174 -0.2474 -0.1154 0.1484

JOB |

Energies

Energy Value Units
SCF Done: -468.628107618 Eh
Zero-point correction 0.294146 Eh
Thermal correction to Energy 0.304313 Eh
Thermal correction to Enthalpy 0.305257 Eh
Thermal correction to Gibbs Free Energy 0.259335 Eh
Sum of electronic and zero-point Energies -468.333961 Eh
Sum of electronic and thermal Energies -468.323795 Eh
Sum of electronic and thermal Enthalpies -468.322851 Eh
Sum of electronic and thermal Free Energies -468.368773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0111 -0.0242 -0.0292 0.0395

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0868 -75.8021 -75.4882 -0.2244 -0.1684 0.0991

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