GENERAL INFO

Title: 000024921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -847.695511512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 0.0001 0.0011 0.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7761 -121.3344 -108.0855 2.7859 0.0002 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -847.695512268 Eh
Zero-point correction 0.357026 Eh
Thermal correction to Energy 0.379619 Eh
Thermal correction to Enthalpy 0.380564 Eh
Thermal correction to Gibbs Free Energy 0.299125 Eh
Sum of electronic and zero-point Energies -847.338486 Eh
Sum of electronic and thermal Energies -847.315893 Eh
Sum of electronic and thermal Enthalpies -847.314949 Eh
Sum of electronic and thermal Free Energies -847.396388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 -0.0001 -0.0011 0.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7725 -121.3380 -108.0855 -2.7565 -0.0002 0.0018

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