GENERAL INFO

Title: 000227852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18O3
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: -578.672989609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3036 0.1593 2.4339 3.3549

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6739 -70.5006 -80.1028 -1.5928 1.1484 -0.7893

JOB |

Energies

Energy Value Units
SCF Done: -578.673056397 Eh
Zero-point correction 0.258740 Eh
Thermal correction to Energy 0.274072 Eh
Thermal correction to Enthalpy 0.275016 Eh
Thermal correction to Gibbs Free Energy 0.215018 Eh
Sum of electronic and zero-point Energies -578.414317 Eh
Sum of electronic and thermal Energies -578.398985 Eh
Sum of electronic and thermal Enthalpies -578.398041 Eh
Sum of electronic and thermal Free Energies -578.458039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0431 -0.0463 -2.6607 3.3549

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0189 -69.5095 -80.1883 3.5147 1.0320 1.5992

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