GENERAL INFO

Title: 000249928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O3
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: -770.159269134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7311 0.9298 2.4596 2.7292

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7656 -95.5575 -103.5209 4.4567 1.2437 -2.5428

JOB |

Energies

Energy Value Units
SCF Done: -770.159303901 Eh
Zero-point correction 0.309009 Eh
Thermal correction to Energy 0.327955 Eh
Thermal correction to Enthalpy 0.328899 Eh
Thermal correction to Gibbs Free Energy 0.258435 Eh
Sum of electronic and zero-point Energies -769.850295 Eh
Sum of electronic and thermal Energies -769.831349 Eh
Sum of electronic and thermal Enthalpies -769.830405 Eh
Sum of electronic and thermal Free Energies -769.900869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0713 0.9415 2.5602 2.7288

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5573 -97.4946 -103.4873 0.8151 -1.3786 -2.4289

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