GENERAL INFO

Title: 000222400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24O3
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: -772.554079869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5370 0.9882 -0.3799 1.8663

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7666 -101.4381 -109.4341 -4.2128 6.6466 -5.8059

JOB |

Energies

Energy Value Units
SCF Done: -772.553955990 Eh
Zero-point correction 0.359779 Eh
Thermal correction to Energy 0.376565 Eh
Thermal correction to Enthalpy 0.377509 Eh
Thermal correction to Gibbs Free Energy 0.312564 Eh
Sum of electronic and zero-point Energies -772.194177 Eh
Sum of electronic and thermal Energies -772.177391 Eh
Sum of electronic and thermal Enthalpies -772.176447 Eh
Sum of electronic and thermal Free Energies -772.241392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5557 -1.0209 0.1418 1.8662

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3782 -100.4608 -109.4674 4.4206 -6.4608 -5.2815

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