GENERAL INFO

Title: 000296976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189317
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: -576.304395930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2315 -0.4350 1.6005 1.6747

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5155 -68.5136 -74.3982 5.9734 1.5278 -2.4030

JOB |

Energies

Energy Value Units
SCF Done: -576.304430402 Eh
Zero-point correction 0.217866 Eh
Thermal correction to Energy 0.229429 Eh
Thermal correction to Enthalpy 0.230373 Eh
Thermal correction to Gibbs Free Energy 0.180500 Eh
Sum of electronic and zero-point Energies -576.086565 Eh
Sum of electronic and thermal Energies -576.075001 Eh
Sum of electronic and thermal Enthalpies -576.074057 Eh
Sum of electronic and thermal Free Energies -576.123930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2441 0.3643 -1.6164 1.6748

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0103 -69.2268 -74.0811 -6.1156 -1.1235 -2.8366

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