GENERAL INFO

Title: 000169581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102769
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: -692.830044234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8808 -0.7121 -0.8076 2.1672

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9621 -91.7160 -90.9773 4.1698 -7.0993 1.1431

JOB |

Energies

Energy Value Units
SCF Done: -692.830046676 Eh
Zero-point correction 0.275649 Eh
Thermal correction to Energy 0.292766 Eh
Thermal correction to Enthalpy 0.293710 Eh
Thermal correction to Gibbs Free Energy 0.229941 Eh
Sum of electronic and zero-point Energies -692.554398 Eh
Sum of electronic and thermal Energies -692.537281 Eh
Sum of electronic and thermal Enthalpies -692.536336 Eh
Sum of electronic and thermal Free Energies -692.600106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9196 0.7131 -0.7099 2.1673

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9012 -91.7059 -91.5430 2.5648 7.7069 -1.5967

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