GENERAL INFO

Title: 000023444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16074
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: -577.501882333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1833 0.7324 -1.4819 2.7385

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9133 -74.1178 -76.8844 6.1192 -2.4206 1.0559

JOB |

Energies

Energy Value Units
SCF Done: -577.501937576 Eh
Zero-point correction 0.240296 Eh
Thermal correction to Energy 0.252781 Eh
Thermal correction to Enthalpy 0.253725 Eh
Thermal correction to Gibbs Free Energy 0.201661 Eh
Sum of electronic and zero-point Energies -577.261642 Eh
Sum of electronic and thermal Energies -577.249157 Eh
Sum of electronic and thermal Enthalpies -577.248212 Eh
Sum of electronic and thermal Free Energies -577.300276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0005 -0.7847 1.6973 2.7384

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5915 -75.0478 -77.4041 -5.2985 2.2439 1.4900

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