GENERAL INFO

Title: 000073952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 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: -923.828603635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.2035 0.0000 0.2035

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9696 -117.6562 -128.9521 -0.0097 4.4891 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -923.828600659 Eh
Zero-point correction 0.374913 Eh
Thermal correction to Energy 0.395002 Eh
Thermal correction to Enthalpy 0.395946 Eh
Thermal correction to Gibbs Free Energy 0.323266 Eh
Sum of electronic and zero-point Energies -923.453688 Eh
Sum of electronic and thermal Energies -923.433599 Eh
Sum of electronic and thermal Enthalpies -923.432655 Eh
Sum of electronic and thermal Free Energies -923.505334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.2035 0.2035

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1051 -128.8171 -117.7805 -5.1192 -0.0008 -0.0017

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