GENERAL INFO

Title: 000263532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20O4
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: -921.375242429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3354 1.7651 -0.8711 4.7613

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6756 -134.2968 -115.9122 6.8983 2.8466 -3.3043

JOB |

Energies

Energy Value Units
SCF Done: -921.375187251 Eh
Zero-point correction 0.321772 Eh
Thermal correction to Energy 0.343780 Eh
Thermal correction to Enthalpy 0.344724 Eh
Thermal correction to Gibbs Free Energy 0.269085 Eh
Sum of electronic and zero-point Energies -921.053416 Eh
Sum of electronic and thermal Energies -921.031408 Eh
Sum of electronic and thermal Enthalpies -921.030463 Eh
Sum of electronic and thermal Free Energies -921.106102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2799 1.1164 1.7625 4.7613

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8663 -131.3174 -119.7606 -4.7277 -1.8696 -7.9495

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