GENERAL INFO

Title: 000226688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143808
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: -544.738137814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2814 0.1900 -0.0914 0.3516

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1125 -82.4041 -89.5200 0.6501 0.1671 0.9769

JOB |

Energies

Energy Value Units
SCF Done: -544.738085814 Eh
Zero-point correction 0.299491 Eh
Thermal correction to Energy 0.313877 Eh
Thermal correction to Enthalpy 0.314821 Eh
Thermal correction to Gibbs Free Energy 0.258411 Eh
Sum of electronic and zero-point Energies -544.438595 Eh
Sum of electronic and thermal Energies -544.424209 Eh
Sum of electronic and thermal Enthalpies -544.423264 Eh
Sum of electronic and thermal Free Energies -544.479675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2704 0.2070 -0.0894 0.3520

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0759 -82.5187 -89.4916 0.5933 0.2393 1.0517

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