GENERAL INFO

Title: 000075535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48996
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: -692.829897853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 0.0036 0.0014 0.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0511 -78.0399 -93.0758 0.0092 -0.0013 -0.0049

JOB |

Energies

Energy Value Units
SCF Done: -692.829959811 Eh
Zero-point correction 0.276589 Eh
Thermal correction to Energy 0.293299 Eh
Thermal correction to Enthalpy 0.294243 Eh
Thermal correction to Gibbs Free Energy 0.231986 Eh
Sum of electronic and zero-point Energies -692.553370 Eh
Sum of electronic and thermal Energies -692.536661 Eh
Sum of electronic and thermal Enthalpies -692.535717 Eh
Sum of electronic and thermal Free Energies -692.597973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 0.0032 -0.0014 0.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0341 -78.0521 -93.0764 0.0034 -0.0043 -0.0004

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