GENERAL INFO

Title: 000095502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60910
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: -578.679923179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0132 -1.6968 0.7193 2.7294

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9006 -77.5109 -73.9697 -6.5936 -5.1232 -1.7453

JOB |

Energies

Energy Value Units
SCF Done: -578.679936026 Eh
Zero-point correction 0.257888 Eh
Thermal correction to Energy 0.272748 Eh
Thermal correction to Enthalpy 0.273692 Eh
Thermal correction to Gibbs Free Energy 0.214774 Eh
Sum of electronic and zero-point Energies -578.422048 Eh
Sum of electronic and thermal Energies -578.407188 Eh
Sum of electronic and thermal Enthalpies -578.406244 Eh
Sum of electronic and thermal Free Energies -578.465162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0266 -1.8222 -0.1418 2.7291

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1483 -76.1545 -75.4304 4.9424 -6.8825 2.4974

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