GENERAL INFO

Title: 000299813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187775
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: -690.663888496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5286 -0.7163 2.2333 2.4042

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4187 -80.2922 -87.9703 12.7445 9.7612 -2.8400

JOB |

Energies

Energy Value Units
SCF Done: -690.663857462 Eh
Zero-point correction 0.249260 Eh
Thermal correction to Energy 0.263912 Eh
Thermal correction to Enthalpy 0.264856 Eh
Thermal correction to Gibbs Free Energy 0.207439 Eh
Sum of electronic and zero-point Energies -690.414597 Eh
Sum of electronic and thermal Energies -690.399945 Eh
Sum of electronic and thermal Enthalpies -690.399001 Eh
Sum of electronic and thermal Free Energies -690.456418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5504 -0.6956 2.2349 2.4045

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4186 -85.5266 -82.0796 15.9743 -0.7586 4.6808

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