GENERAL INFO

Title: 000115786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -692.842991736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6406 2.1224 -1.5724 2.7180

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8410 -85.0182 -88.4716 -9.7603 7.5694 -0.4026

JOB |

Energies

Energy Value Units
SCF Done: -692.842988388 Eh
Zero-point correction 0.275579 Eh
Thermal correction to Energy 0.292336 Eh
Thermal correction to Enthalpy 0.293281 Eh
Thermal correction to Gibbs Free Energy 0.231300 Eh
Sum of electronic and zero-point Energies -692.567410 Eh
Sum of electronic and thermal Energies -692.550652 Eh
Sum of electronic and thermal Enthalpies -692.549708 Eh
Sum of electronic and thermal Free Energies -692.611688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6073 1.3917 2.2542 2.7179

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3391 -85.5142 -88.6907 6.1967 10.2033 1.3722

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