GENERAL INFO

Title: 000241075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O4
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: -845.278324510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2012 -1.7460 0.5148 1.8314

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2378 -112.4106 -103.5606 3.0336 3.0474 4.8654

JOB |

Energies

Energy Value Units
SCF Done: -845.278416995 Eh
Zero-point correction 0.313205 Eh
Thermal correction to Energy 0.333461 Eh
Thermal correction to Enthalpy 0.334405 Eh
Thermal correction to Gibbs Free Energy 0.261043 Eh
Sum of electronic and zero-point Energies -844.965212 Eh
Sum of electronic and thermal Energies -844.944956 Eh
Sum of electronic and thermal Enthalpies -844.944012 Eh
Sum of electronic and thermal Free Energies -845.017374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0493 -1.3829 -1.2000 1.8316

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1012 -109.8060 -105.7884 1.0212 4.1686 -5.2807

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