GENERAL INFO

Title: 000029467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 O 4
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: -926.197367481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0006 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6816 -134.8745 -120.8561 -0.1098 0.0066 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -926.197369801 Eh
Zero-point correction 0.412938 Eh
Thermal correction to Energy 0.438211 Eh
Thermal correction to Enthalpy 0.439155 Eh
Thermal correction to Gibbs Free Energy 0.352255 Eh
Sum of electronic and zero-point Energies -925.784432 Eh
Sum of electronic and thermal Energies -925.759159 Eh
Sum of electronic and thermal Enthalpies -925.758215 Eh
Sum of electronic and thermal Free Energies -925.845115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -0.0006 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6825 -134.8737 -120.8561 0.2301 0.0055 0.0096

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