GENERAL INFO

Title: 000227353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143277
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: -576.305842675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1228 1.2694 -0.4131 1.3405

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5716 -79.9886 -71.7498 4.1612 -0.5265 -5.6684

JOB |

Energies

Energy Value Units
SCF Done: -576.305795694 Eh
Zero-point correction 0.215226 Eh
Thermal correction to Energy 0.228318 Eh
Thermal correction to Enthalpy 0.229262 Eh
Thermal correction to Gibbs Free Energy 0.174839 Eh
Sum of electronic and zero-point Energies -576.090570 Eh
Sum of electronic and thermal Energies -576.077478 Eh
Sum of electronic and thermal Enthalpies -576.076534 Eh
Sum of electronic and thermal Free Energies -576.130957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1049 -0.8812 1.0046 1.3404

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7631 -83.5741 -69.7283 0.5142 1.4003 1.7234

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