GENERAL INFO

Title: 000260504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20O6
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: -1185.81072986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0388 0.1563 -1.0277 5.1449

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9000 -140.6306 -155.8580 1.9435 18.2612 2.2206

JOB |

Energies

Energy Value Units
SCF Done: -1185.81076780 Eh
Zero-point correction 0.348434 Eh
Thermal correction to Energy 0.373673 Eh
Thermal correction to Enthalpy 0.374617 Eh
Thermal correction to Gibbs Free Energy 0.291143 Eh
Sum of electronic and zero-point Energies -1185.462333 Eh
Sum of electronic and thermal Energies -1185.437095 Eh
Sum of electronic and thermal Enthalpies -1185.436150 Eh
Sum of electronic and thermal Free Energies -1185.519625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0736 0.4491 0.7263 5.1450

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8273 -143.3957 -151.6436 -12.3889 -16.3436 -5.6917

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