GENERAL INFO

Title: 000257982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O2
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: -695.001252730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3266 -4.1678 -0.1112 4.1821

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6029 -98.6772 -98.6549 9.2395 0.6657 -2.9356

JOB |

Energies

Energy Value Units
SCF Done: -695.001243726 Eh
Zero-point correction 0.302868 Eh
Thermal correction to Energy 0.321504 Eh
Thermal correction to Enthalpy 0.322448 Eh
Thermal correction to Gibbs Free Energy 0.253341 Eh
Sum of electronic and zero-point Energies -694.698375 Eh
Sum of electronic and thermal Energies -694.679740 Eh
Sum of electronic and thermal Enthalpies -694.678795 Eh
Sum of electronic and thermal Free Energies -694.747903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3663 4.1130 0.6632 4.1822

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5308 -98.4880 -99.1906 -8.4075 -2.0111 -2.2088

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