GENERAL INFO

Title: 000238835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H28O4
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: -926.227617557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.9297 0.0004 0.9297

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4881 -110.7598 -132.4867 0.0059 13.1337 -0.0087

JOB |

Energies

Energy Value Units
SCF Done: -926.227620530 Eh
Zero-point correction 0.416523 Eh
Thermal correction to Energy 0.439793 Eh
Thermal correction to Enthalpy 0.440738 Eh
Thermal correction to Gibbs Free Energy 0.359187 Eh
Sum of electronic and zero-point Energies -925.811098 Eh
Sum of electronic and thermal Energies -925.787827 Eh
Sum of electronic and thermal Enthalpies -925.786883 Eh
Sum of electronic and thermal Free Energies -925.868433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.9297 -0.0001 0.9297

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4250 -110.6103 -132.5496 -0.0007 13.1046 0.0000

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