GENERAL INFO

Title: 000104350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83142
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: -923.770604268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0002 0.0004 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0491 -125.6545 -119.9984 -16.1288 -3.7090 -1.4792

JOB |

Energies

Energy Value Units
SCF Done: -923.770653887 Eh
Zero-point correction 0.364745 Eh
Thermal correction to Energy 0.388401 Eh
Thermal correction to Enthalpy 0.389345 Eh
Thermal correction to Gibbs Free Energy 0.309596 Eh
Sum of electronic and zero-point Energies -923.405909 Eh
Sum of electronic and thermal Energies -923.382253 Eh
Sum of electronic and thermal Enthalpies -923.381309 Eh
Sum of electronic and thermal Free Energies -923.461058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0001 0.0005 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3578 -125.9063 -121.4377 -13.5146 7.3872 3.3602

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