GENERAL INFO

Title: 000134653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72359
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: -578.700140566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7192 0.5608 0.5883 1.0853

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6654 -83.0696 -72.3736 2.7768 -2.7700 2.5788

JOB |

Energies

Energy Value Units
SCF Done: -578.700075328 Eh
Zero-point correction 0.258977 Eh
Thermal correction to Energy 0.274251 Eh
Thermal correction to Enthalpy 0.275196 Eh
Thermal correction to Gibbs Free Energy 0.213269 Eh
Sum of electronic and zero-point Energies -578.441098 Eh
Sum of electronic and thermal Energies -578.425824 Eh
Sum of electronic and thermal Enthalpies -578.424880 Eh
Sum of electronic and thermal Free Energies -578.486807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7299 -0.4977 -0.6301 1.0851

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7399 -83.5022 -71.9209 -2.8246 2.5195 1.6595

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