GENERAL INFO

Title: 000171233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -576.258898060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1873 -0.1503 2.6325 2.6435

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7828 -71.0140 -72.3668 5.9610 7.3748 -2.3954

JOB |

Energies

Energy Value Units
SCF Done: -576.258870768 Eh
Zero-point correction 0.215029 Eh
Thermal correction to Energy 0.228088 Eh
Thermal correction to Enthalpy 0.229032 Eh
Thermal correction to Gibbs Free Energy 0.174024 Eh
Sum of electronic and zero-point Energies -576.043841 Eh
Sum of electronic and thermal Energies -576.030783 Eh
Sum of electronic and thermal Enthalpies -576.029839 Eh
Sum of electronic and thermal Free Energies -576.084847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3104 0.6218 2.5503 2.6433

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3047 -70.0487 -73.8726 4.5023 -7.8710 2.0776

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