GENERAL INFO

Title: 000101698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82518
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: -690.725057415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1077 -0.6808 -2.5077 2.6007

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9105 -80.5438 -89.2443 -0.1016 1.5836 -3.5517

JOB |

Energies

Energy Value Units
SCF Done: -690.725098766 Eh
Zero-point correction 0.248386 Eh
Thermal correction to Energy 0.263653 Eh
Thermal correction to Enthalpy 0.264597 Eh
Thermal correction to Gibbs Free Energy 0.202387 Eh
Sum of electronic and zero-point Energies -690.476712 Eh
Sum of electronic and thermal Energies -690.461446 Eh
Sum of electronic and thermal Enthalpies -690.460501 Eh
Sum of electronic and thermal Free Energies -690.522711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2222 0.2627 -2.5776 2.6005

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0898 -79.6369 -90.5988 -0.1971 -1.9128 2.0804

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