GENERAL INFO

Title: 000219700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20O5
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: -1110.68152304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2182 1.2981 -2.7952 3.0897

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6632 -131.8276 -147.3319 -5.8579 -3.8943 -22.8138

JOB |

Energies

Energy Value Units
SCF Done: -1110.68150810 Eh
Zero-point correction 0.351269 Eh
Thermal correction to Energy 0.371875 Eh
Thermal correction to Enthalpy 0.372819 Eh
Thermal correction to Gibbs Free Energy 0.298778 Eh
Sum of electronic and zero-point Energies -1110.330239 Eh
Sum of electronic and thermal Energies -1110.309633 Eh
Sum of electronic and thermal Enthalpies -1110.308689 Eh
Sum of electronic and thermal Free Energies -1110.382730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1921 -1.2579 2.8155 3.0898

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6443 -132.7209 -146.5627 5.7286 3.7006 -22.8097

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