GENERAL INFO

Title: 000219223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20
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: -544.638342326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1129 0.1792 -0.0975 0.2332

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8556 -81.8649 -88.4301 -0.5901 0.7151 0.5887

JOB |

Energies

Energy Value Units
SCF Done: -544.638315132 Eh
Zero-point correction 0.296499 Eh
Thermal correction to Energy 0.311823 Eh
Thermal correction to Enthalpy 0.312767 Eh
Thermal correction to Gibbs Free Energy 0.252114 Eh
Sum of electronic and zero-point Energies -544.341816 Eh
Sum of electronic and thermal Energies -544.326492 Eh
Sum of electronic and thermal Enthalpies -544.325548 Eh
Sum of electronic and thermal Free Energies -544.386201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1101 -0.1906 0.0761 0.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8558 -82.0659 -88.2044 0.8042 -0.7213 1.3212

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