GENERAL INFO

Title: 000234561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138110
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: -576.286851466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3107 -1.0361 -0.8155 6.4470

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3990 -70.9143 -68.7489 11.7714 -3.2722 -2.2589

JOB |

Energies

Energy Value Units
SCF Done: -576.286816955 Eh
Zero-point correction 0.214462 Eh
Thermal correction to Energy 0.227885 Eh
Thermal correction to Enthalpy 0.228829 Eh
Thermal correction to Gibbs Free Energy 0.174850 Eh
Sum of electronic and zero-point Energies -576.072355 Eh
Sum of electronic and thermal Energies -576.058932 Eh
Sum of electronic and thermal Enthalpies -576.057988 Eh
Sum of electronic and thermal Free Energies -576.111967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3051 0.1738 -1.3338 6.4470

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8959 -70.4591 -71.8434 -0.9406 13.3545 0.2765

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