GENERAL INFO

Title: 000234693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138006
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: -695.007230663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7768 0.4878 1.0987 2.1453

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1600 -94.7894 -98.0455 -2.0458 -2.7598 -1.8512

JOB |

Energies

Energy Value Units
SCF Done: -695.007244720 Eh
Zero-point correction 0.306765 Eh
Thermal correction to Energy 0.323308 Eh
Thermal correction to Enthalpy 0.324253 Eh
Thermal correction to Gibbs Free Energy 0.261766 Eh
Sum of electronic and zero-point Energies -694.700479 Eh
Sum of electronic and thermal Energies -694.683936 Eh
Sum of electronic and thermal Enthalpies -694.682992 Eh
Sum of electronic and thermal Free Energies -694.745479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7954 0.0626 -1.1723 2.1451

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6072 -93.9499 -98.7932 0.7874 3.0852 0.4780

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