GENERAL INFO

Title: 000221173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22
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: -469.809559932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0772 -0.0108 0.0629 0.1002

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6373 -77.6337 -76.7924 -0.0221 0.1793 0.2363

JOB |

Energies

Energy Value Units
SCF Done: -469.809551682 Eh
Zero-point correction 0.314449 Eh
Thermal correction to Energy 0.326542 Eh
Thermal correction to Enthalpy 0.327486 Eh
Thermal correction to Gibbs Free Energy 0.276948 Eh
Sum of electronic and zero-point Energies -469.495103 Eh
Sum of electronic and thermal Energies -469.483010 Eh
Sum of electronic and thermal Enthalpies -469.482065 Eh
Sum of electronic and thermal Free Energies -469.532604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0776 0.0106 -0.0625 0.1002

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6393 -77.6326 -76.7909 0.0233 -0.1736 0.2387

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