GENERAL INFO

Title: 000266992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165474
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: -576.303919973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2888 0.5037 0.7047 0.9130

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6772 -69.3258 -74.7294 -10.7384 -8.9146 -6.5325

JOB |

Energies

Energy Value Units
SCF Done: -576.303859505 Eh
Zero-point correction 0.218177 Eh
Thermal correction to Energy 0.229891 Eh
Thermal correction to Enthalpy 0.230836 Eh
Thermal correction to Gibbs Free Energy 0.180078 Eh
Sum of electronic and zero-point Energies -576.085682 Eh
Sum of electronic and thermal Energies -576.073968 Eh
Sum of electronic and thermal Enthalpies -576.073024 Eh
Sum of electronic and thermal Free Energies -576.123781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5300 0.2510 0.6998 0.9130

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4572 -80.6061 -74.6843 -5.2239 -3.4483 -10.4654

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