GENERAL INFO

Title: 000078061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53428
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: -690.730665397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1238 0.4253 -0.1271 1.2082

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2726 -76.9361 -90.7719 1.6174 1.0139 -2.2251

JOB |

Energies

Energy Value Units
SCF Done: -690.730590622 Eh
Zero-point correction 0.250061 Eh
Thermal correction to Energy 0.264144 Eh
Thermal correction to Enthalpy 0.265088 Eh
Thermal correction to Gibbs Free Energy 0.208139 Eh
Sum of electronic and zero-point Energies -690.480530 Eh
Sum of electronic and thermal Energies -690.466446 Eh
Sum of electronic and thermal Enthalpies -690.465502 Eh
Sum of electronic and thermal Free Energies -690.522452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0037 -0.6565 0.1443 1.2080

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6567 -77.5867 -90.8864 -2.2793 -1.1745 -1.6272

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