GENERAL INFO

Title: 000287971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O3
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: -576.214978001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2578 -1.2781 -2.2597 2.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7956 -66.4277 -71.0197 2.1919 1.8378 -4.6735

JOB |

Energies

Energy Value Units
SCF Done: -576.214960111 Eh
Zero-point correction 0.210866 Eh
Thermal correction to Energy 0.225559 Eh
Thermal correction to Enthalpy 0.226503 Eh
Thermal correction to Gibbs Free Energy 0.168982 Eh
Sum of electronic and zero-point Energies -576.004094 Eh
Sum of electronic and thermal Energies -575.989402 Eh
Sum of electronic and thermal Enthalpies -575.988457 Eh
Sum of electronic and thermal Free Energies -576.045978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3157 0.3077 2.5715 2.6090

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4121 -64.0256 -72.3124 -2.7061 -1.6287 -0.8011

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