GENERAL INFO

Title: 000228878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142014
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: -544.739966359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2931 0.6140 0.0279 0.6810

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9612 -82.6670 -89.0251 0.2966 0.4031 0.8614

JOB |

Energies

Energy Value Units
SCF Done: -544.739959026 Eh
Zero-point correction 0.299056 Eh
Thermal correction to Energy 0.313822 Eh
Thermal correction to Enthalpy 0.314766 Eh
Thermal correction to Gibbs Free Energy 0.258098 Eh
Sum of electronic and zero-point Energies -544.440903 Eh
Sum of electronic and thermal Energies -544.426137 Eh
Sum of electronic and thermal Enthalpies -544.425193 Eh
Sum of electronic and thermal Free Energies -544.481861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2907 0.6144 0.0423 0.6810

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9221 -82.7591 -88.9927 0.2672 0.3527 0.9865

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