GENERAL INFO

Title: 000221293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129764
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: -692.855213402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5502 1.9060 -3.1818 5.8703

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9384 -90.7296 -92.7095 9.9352 -3.8776 3.1021

JOB |

Energies

Energy Value Units
SCF Done: -692.855181387 Eh
Zero-point correction 0.276447 Eh
Thermal correction to Energy 0.293101 Eh
Thermal correction to Enthalpy 0.294045 Eh
Thermal correction to Gibbs Free Energy 0.230962 Eh
Sum of electronic and zero-point Energies -692.578734 Eh
Sum of electronic and thermal Energies -692.562081 Eh
Sum of electronic and thermal Enthalpies -692.561136 Eh
Sum of electronic and thermal Free Energies -692.624219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0687 -2.3111 3.5449 5.8704

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2648 -94.3899 -94.3651 -9.4290 5.1357 4.8453

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