GENERAL INFO

Title: 000151024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 O 3
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: -615.542392996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0910 -4.0350 0.6691 4.5936

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4838 -84.9083 -80.2808 13.6547 7.7371 1.4137

JOB |

Energies

Energy Value Units
SCF Done: -615.542376289 Eh
Zero-point correction 0.240546 Eh
Thermal correction to Energy 0.256328 Eh
Thermal correction to Enthalpy 0.257272 Eh
Thermal correction to Gibbs Free Energy 0.193775 Eh
Sum of electronic and zero-point Energies -615.301830 Eh
Sum of electronic and thermal Energies -615.286049 Eh
Sum of electronic and thermal Enthalpies -615.285104 Eh
Sum of electronic and thermal Free Energies -615.348601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1236 -4.0647 -0.2644 4.5936

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7254 -85.5004 -79.8509 -12.5580 9.0331 -1.0832

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