GENERAL INFO

Title: 000263326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167734
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: -1110.74759379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8642 -0.2735 -0.7865 2.0417

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1504 -132.6970 -142.5831 5.4359 -1.7114 4.5101

JOB |

Energies

Energy Value Units
SCF Done: -1110.74744631 Eh
Zero-point correction 0.348219 Eh
Thermal correction to Energy 0.371314 Eh
Thermal correction to Enthalpy 0.372258 Eh
Thermal correction to Gibbs Free Energy 0.291863 Eh
Sum of electronic and zero-point Energies -1110.399227 Eh
Sum of electronic and thermal Energies -1110.376132 Eh
Sum of electronic and thermal Enthalpies -1110.375188 Eh
Sum of electronic and thermal Free Energies -1110.455584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8260 0.5020 0.7630 2.0417

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1967 -133.4166 -142.7767 -3.0336 1.0263 4.6088

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