GENERAL INFO

Title: 000228986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141925
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: -619.858393678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1288 -2.4647 1.5369 2.9075

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3788 -97.5233 -91.2291 8.2545 -6.2536 8.0726

JOB |

Energies

Energy Value Units
SCF Done: -619.858337698 Eh
Zero-point correction 0.300709 Eh
Thermal correction to Energy 0.316736 Eh
Thermal correction to Enthalpy 0.317681 Eh
Thermal correction to Gibbs Free Energy 0.255659 Eh
Sum of electronic and zero-point Energies -619.557628 Eh
Sum of electronic and thermal Energies -619.541601 Eh
Sum of electronic and thermal Enthalpies -619.540657 Eh
Sum of electronic and thermal Free Energies -619.602678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1628 -2.7833 0.8241 2.9073

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2203 -101.4780 -87.1785 9.2842 -3.8780 4.8919

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