GENERAL INFO

Title: 000251324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155114
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: -694.991952367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4593 0.6212 0.2565 1.6067

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0013 -89.6796 -98.2116 -9.6776 4.3391 -3.6780

JOB |

Energies

Energy Value Units
SCF Done: -694.991976829 Eh
Zero-point correction 0.309693 Eh
Thermal correction to Energy 0.325383 Eh
Thermal correction to Enthalpy 0.326327 Eh
Thermal correction to Gibbs Free Energy 0.265102 Eh
Sum of electronic and zero-point Energies -694.682284 Eh
Sum of electronic and thermal Energies -694.666594 Eh
Sum of electronic and thermal Enthalpies -694.665650 Eh
Sum of electronic and thermal Free Energies -694.726874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4598 -0.5526 -0.3796 1.6064

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2196 -88.5039 -99.3902 10.3717 -2.1052 -1.6535

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