GENERAL INFO

Title: 000086908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -577.385856757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6091 3.2480 -0.3914 3.6458

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0500 -71.2700 -74.8308 -1.9937 0.0306 -3.4396

JOB |

Energies

Energy Value Units
SCF Done: -577.385839951 Eh
Zero-point correction 0.233902 Eh
Thermal correction to Energy 0.248972 Eh
Thermal correction to Enthalpy 0.249917 Eh
Thermal correction to Gibbs Free Energy 0.188862 Eh
Sum of electronic and zero-point Energies -577.151938 Eh
Sum of electronic and thermal Energies -577.136868 Eh
Sum of electronic and thermal Enthalpies -577.135923 Eh
Sum of electronic and thermal Free Energies -577.196978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5544 -3.0554 1.2412 3.6459

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9565 -73.5027 -72.9877 1.5466 -0.9773 -3.5472

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