GENERAL INFO

Title: 000106952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86262
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: -577.460580815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6138 0.7112 -1.2722 1.5815

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0869 -72.0347 -71.8368 7.2846 5.3941 0.1876

JOB |

Energies

Energy Value Units
SCF Done: -577.460585656 Eh
Zero-point correction 0.235627 Eh
Thermal correction to Energy 0.250193 Eh
Thermal correction to Enthalpy 0.251137 Eh
Thermal correction to Gibbs Free Energy 0.193585 Eh
Sum of electronic and zero-point Energies -577.224959 Eh
Sum of electronic and thermal Energies -577.210393 Eh
Sum of electronic and thermal Enthalpies -577.209449 Eh
Sum of electronic and thermal Free Energies -577.267001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6891 -0.9914 1.0225 1.5822

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1601 -72.1053 -72.5926 -5.8873 -6.5342 -0.4757

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