GENERAL INFO

Title: 000219606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O
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: -619.877536033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1953 -0.9073 2.4492 2.8724

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2821 -86.3247 -98.6569 1.6863 -2.7222 1.3006

JOB |

Energies

Energy Value Units
SCF Done: -619.877535784 Eh
Zero-point correction 0.299516 Eh
Thermal correction to Energy 0.317023 Eh
Thermal correction to Enthalpy 0.317967 Eh
Thermal correction to Gibbs Free Energy 0.253085 Eh
Sum of electronic and zero-point Energies -619.578020 Eh
Sum of electronic and thermal Energies -619.560513 Eh
Sum of electronic and thermal Enthalpies -619.559569 Eh
Sum of electronic and thermal Free Energies -619.624451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1498 -1.4615 2.1893 2.8725

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8531 -87.4593 -97.7173 1.8841 -1.9820 3.8187

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