GENERAL INFO

Title: 000117054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -809.664221276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 -3.6008 0.0531 3.6012

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7147 -116.6650 -101.6504 0.0107 1.6391 0.2751

JOB |

Energies

Energy Value Units
SCF Done: -809.664219334 Eh
Zero-point correction 0.350870 Eh
Thermal correction to Energy 0.371744 Eh
Thermal correction to Enthalpy 0.372688 Eh
Thermal correction to Gibbs Free Energy 0.297588 Eh
Sum of electronic and zero-point Energies -809.313349 Eh
Sum of electronic and thermal Energies -809.292475 Eh
Sum of electronic and thermal Enthalpies -809.291531 Eh
Sum of electronic and thermal Free Energies -809.366632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -3.6012 -0.0125 3.6012

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7234 -116.8949 -101.6370 -0.0049 1.6978 -0.0263

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