GENERAL INFO

Title: 000220200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20O7
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: -1261.03364301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3486 3.8054 -2.3159 7.7556

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6312 -143.8323 -152.9549 -5.2258 1.3418 -7.7889

JOB |

Energies

Energy Value Units
SCF Done: -1261.03366737 Eh
Zero-point correction 0.357872 Eh
Thermal correction to Energy 0.382509 Eh
Thermal correction to Enthalpy 0.383453 Eh
Thermal correction to Gibbs Free Energy 0.299357 Eh
Sum of electronic and zero-point Energies -1260.675795 Eh
Sum of electronic and thermal Energies -1260.651158 Eh
Sum of electronic and thermal Enthalpies -1260.650214 Eh
Sum of electronic and thermal Free Energies -1260.734310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6227 1.1862 0.8051 7.7563

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4987 -139.2853 -157.1323 -4.3935 2.1661 -0.5617

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