GENERAL INFO

Title: 000083403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -690.679685923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4809 -3.5546 1.8827 4.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0639 -85.1431 -94.9151 1.1945 -5.4866 3.7399

JOB |

Energies

Energy Value Units
SCF Done: -690.679684779 Eh
Zero-point correction 0.243495 Eh
Thermal correction to Energy 0.260526 Eh
Thermal correction to Enthalpy 0.261471 Eh
Thermal correction to Gibbs Free Energy 0.196929 Eh
Sum of electronic and zero-point Energies -690.436190 Eh
Sum of electronic and thermal Energies -690.419158 Eh
Sum of electronic and thermal Enthalpies -690.418214 Eh
Sum of electronic and thermal Free Energies -690.482756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7722 -3.0111 -2.5980 4.0512

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3177 -95.6612 -86.2878 6.0849 1.2875 -0.2891

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