GENERAL INFO

Title: 000137489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70974
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: -578.673872360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9667 -1.3485 0.5253 1.7404

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8232 -76.6829 -74.6719 -0.4738 3.1389 3.2982

JOB |

Energies

Energy Value Units
SCF Done: -578.673868793 Eh
Zero-point correction 0.258241 Eh
Thermal correction to Energy 0.272555 Eh
Thermal correction to Enthalpy 0.273499 Eh
Thermal correction to Gibbs Free Energy 0.218184 Eh
Sum of electronic and zero-point Energies -578.415628 Eh
Sum of electronic and thermal Energies -578.401314 Eh
Sum of electronic and thermal Enthalpies -578.400370 Eh
Sum of electronic and thermal Free Energies -578.455684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9876 1.3403 -0.5069 1.7403

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0698 -76.6981 -74.5514 0.6185 -3.5639 3.3624

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