GENERAL INFO

Title: 000239283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154076
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: -692.848669504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1774 -0.9909 -4.4981 5.5956

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3714 -96.9643 -92.8334 2.7920 -13.1335 -1.7641

JOB |

Energies

Energy Value Units
SCF Done: -692.848661961 Eh
Zero-point correction 0.274067 Eh
Thermal correction to Energy 0.291027 Eh
Thermal correction to Enthalpy 0.291971 Eh
Thermal correction to Gibbs Free Energy 0.226799 Eh
Sum of electronic and zero-point Energies -692.574595 Eh
Sum of electronic and thermal Energies -692.557635 Eh
Sum of electronic and thermal Enthalpies -692.556691 Eh
Sum of electronic and thermal Free Energies -692.621863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1885 1.7810 -4.2386 5.5950

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3139 -92.3256 -96.4963 9.9512 -9.5150 -3.0988

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