GENERAL INFO

Title: 000248583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150520
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: -1260.93104373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4837 -4.0584 -0.7616 4.3877

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1315 -156.0532 -139.6176 -1.9165 9.3547 2.1845

JOB |

Energies

Energy Value Units
SCF Done: -1260.93109032 Eh
Zero-point correction 0.353326 Eh
Thermal correction to Energy 0.379777 Eh
Thermal correction to Enthalpy 0.380721 Eh
Thermal correction to Gibbs Free Energy 0.295611 Eh
Sum of electronic and zero-point Energies -1260.577764 Eh
Sum of electronic and thermal Energies -1260.551313 Eh
Sum of electronic and thermal Enthalpies -1260.550369 Eh
Sum of electronic and thermal Free Energies -1260.635480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6096 4.0367 -0.6061 4.3878

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6704 -155.8656 -139.8465 -1.5064 -9.5832 -2.4664

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