GENERAL INFO

Title: 000291988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O4
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: -690.685127423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6002 0.7743 3.2474 3.3920

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2150 -76.5372 -91.6625 6.8772 -2.4879 1.7826

JOB |

Energies

Energy Value Units
SCF Done: -690.685098996 Eh
Zero-point correction 0.244579 Eh
Thermal correction to Energy 0.261955 Eh
Thermal correction to Enthalpy 0.262899 Eh
Thermal correction to Gibbs Free Energy 0.196302 Eh
Sum of electronic and zero-point Energies -690.440520 Eh
Sum of electronic and thermal Energies -690.423144 Eh
Sum of electronic and thermal Enthalpies -690.422200 Eh
Sum of electronic and thermal Free Energies -690.488797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6736 1.3420 -3.0416 3.3921

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1108 -76.5885 -91.9879 -6.4461 -3.1225 1.0843

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