GENERAL INFO

Title: 000038364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24925
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: -578.691890307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0792 2.0952 0.3461 3.7404

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7344 -76.4787 -75.2645 -11.5822 4.4181 1.0470

JOB |

Energies

Energy Value Units
SCF Done: -578.691888064 Eh
Zero-point correction 0.258107 Eh
Thermal correction to Energy 0.274003 Eh
Thermal correction to Enthalpy 0.274947 Eh
Thermal correction to Gibbs Free Energy 0.210079 Eh
Sum of electronic and zero-point Energies -578.433781 Eh
Sum of electronic and thermal Energies -578.417885 Eh
Sum of electronic and thermal Enthalpies -578.416941 Eh
Sum of electronic and thermal Free Energies -578.481809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0581 -2.1121 -0.4210 3.7403

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0589 -76.7278 -75.1809 11.8228 -4.0009 0.9794

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