GENERAL INFO

Title: 000160856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 4
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: -652.584387566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -1.1877 -0.7569 1.4084

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5474 -83.4921 -76.3186 0.0009 0.0023 5.7014

JOB |

Energies

Energy Value Units
SCF Done: -652.584380615 Eh
Zero-point correction 0.244496 Eh
Thermal correction to Energy 0.258024 Eh
Thermal correction to Enthalpy 0.258968 Eh
Thermal correction to Gibbs Free Energy 0.200819 Eh
Sum of electronic and zero-point Energies -652.339884 Eh
Sum of electronic and thermal Energies -652.326356 Eh
Sum of electronic and thermal Enthalpies -652.325412 Eh
Sum of electronic and thermal Free Energies -652.383561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 1.2073 -0.7254 1.4085

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5471 -83.2382 -76.6629 0.0002 -0.0013 -5.8344

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