GENERAL INFO

Title: 000034725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26963
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: -578.671235060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8444 -0.3833 1.5924 1.8428

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7528 -74.5281 -70.7594 11.5532 3.2339 0.8126

JOB |

Energies

Energy Value Units
SCF Done: -578.671287612 Eh
Zero-point correction 0.258683 Eh
Thermal correction to Energy 0.273056 Eh
Thermal correction to Enthalpy 0.274000 Eh
Thermal correction to Gibbs Free Energy 0.219540 Eh
Sum of electronic and zero-point Energies -578.412604 Eh
Sum of electronic and thermal Energies -578.398232 Eh
Sum of electronic and thermal Enthalpies -578.397288 Eh
Sum of electronic and thermal Free Energies -578.451748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7997 -0.3924 -1.6133 1.8429

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4057 -76.5168 -71.2369 -11.5713 4.1726 0.2940

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