GENERAL INFO

Title: 000024624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: -579.846147817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2005 -0.9174 -0.9854 1.3612

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7014 -75.1706 -76.2137 2.8794 2.7269 -5.4122

JOB |

Energies

Energy Value Units
SCF Done: -579.846132297 Eh
Zero-point correction 0.280885 Eh
Thermal correction to Energy 0.297083 Eh
Thermal correction to Enthalpy 0.298027 Eh
Thermal correction to Gibbs Free Energy 0.235179 Eh
Sum of electronic and zero-point Energies -579.565247 Eh
Sum of electronic and thermal Energies -579.549049 Eh
Sum of electronic and thermal Enthalpies -579.548105 Eh
Sum of electronic and thermal Free Energies -579.610953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2277 0.9004 0.9950 1.3611

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8787 -74.9386 -76.3225 -3.1341 -2.8995 -5.3478

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