GENERAL INFO

Title: 000137437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -652.645597006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0950 0.0966 3.0021 3.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3675 -75.1720 -85.5980 -10.5662 0.9198 -0.3934

JOB |

Energies

Energy Value Units
SCF Done: -652.645587629 Eh
Zero-point correction 0.239888 Eh
Thermal correction to Energy 0.256279 Eh
Thermal correction to Enthalpy 0.257223 Eh
Thermal correction to Gibbs Free Energy 0.193190 Eh
Sum of electronic and zero-point Energies -652.405700 Eh
Sum of electronic and thermal Energies -652.389309 Eh
Sum of electronic and thermal Enthalpies -652.388365 Eh
Sum of electronic and thermal Free Energies -652.452398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1218 -0.0639 3.0018 3.0050

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5758 -74.9573 -85.8921 -10.6740 0.4935 0.0774

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