GENERAL INFO

Title: 000034416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 O 3
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: -578.673726042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3325 -2.9660 0.0134 2.9847

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3209 -79.5110 -72.5437 0.9835 0.1460 -0.0879

JOB |

Energies

Energy Value Units
SCF Done: -578.673726442 Eh
Zero-point correction 0.258491 Eh
Thermal correction to Energy 0.273448 Eh
Thermal correction to Enthalpy 0.274393 Eh
Thermal correction to Gibbs Free Energy 0.214100 Eh
Sum of electronic and zero-point Energies -578.415235 Eh
Sum of electronic and thermal Energies -578.400278 Eh
Sum of electronic and thermal Enthalpies -578.399334 Eh
Sum of electronic and thermal Free Energies -578.459626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3347 -2.9658 0.0065 2.9847

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2743 -79.5816 -72.5440 1.1638 0.1535 -0.1031

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