GENERAL INFO

Title: 000295960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186622
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: -692.839491055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3023 0.1813 -1.4374 4.5397

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1828 -87.5709 -89.0313 -2.3364 2.2659 0.6832

JOB |

Energies

Energy Value Units
SCF Done: -692.839496339 Eh
Zero-point correction 0.275437 Eh
Thermal correction to Energy 0.291862 Eh
Thermal correction to Enthalpy 0.292807 Eh
Thermal correction to Gibbs Free Energy 0.229698 Eh
Sum of electronic and zero-point Energies -692.564059 Eh
Sum of electronic and thermal Energies -692.547634 Eh
Sum of electronic and thermal Enthalpies -692.546690 Eh
Sum of electronic and thermal Free Energies -692.609798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3134 0.1982 1.4018 4.5398

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0627 -87.5833 -88.9158 2.2683 1.8048 -0.6791

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