GENERAL INFO

Title: 000293128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O3
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: -692.875016932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0396 -1.6213 2.8742 6.8823

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2774 -100.7519 -87.5236 -1.6184 8.4575 -0.5681

JOB |

Energies

Energy Value Units
SCF Done: -692.875010610 Eh
Zero-point correction 0.278496 Eh
Thermal correction to Energy 0.293111 Eh
Thermal correction to Enthalpy 0.294055 Eh
Thermal correction to Gibbs Free Energy 0.237535 Eh
Sum of electronic and zero-point Energies -692.596514 Eh
Sum of electronic and thermal Energies -692.581899 Eh
Sum of electronic and thermal Enthalpies -692.580955 Eh
Sum of electronic and thermal Free Energies -692.637475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0295 -1.6731 2.8657 6.8823

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5179 -100.7939 -87.4887 -1.9522 8.7088 -0.5755

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