GENERAL INFO

Title: 000081255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50119
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: -690.694266684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1671 -0.8735 0.0792 0.8928

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0693 -66.8120 -92.2836 -2.2189 -5.9379 -4.3950

JOB |

Energies

Energy Value Units
SCF Done: -690.694286947 Eh
Zero-point correction 0.243988 Eh
Thermal correction to Energy 0.261368 Eh
Thermal correction to Enthalpy 0.262312 Eh
Thermal correction to Gibbs Free Energy 0.196395 Eh
Sum of electronic and zero-point Energies -690.450299 Eh
Sum of electronic and thermal Energies -690.432919 Eh
Sum of electronic and thermal Enthalpies -690.431975 Eh
Sum of electronic and thermal Free Energies -690.497892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8909 -0.0375 -0.0433 0.8927

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8671 -80.3525 -90.8487 -0.1734 -0.0043 8.1280

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