GENERAL INFO

Title: 000119251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 O 6
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: -1183.45188108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0940 -3.3535 0.0576 3.3553

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6094 -129.6649 -140.1759 3.2872 8.4505 -2.5766

JOB |

Energies

Energy Value Units
SCF Done: -1183.45193565 Eh
Zero-point correction 0.310356 Eh
Thermal correction to Energy 0.331343 Eh
Thermal correction to Enthalpy 0.332287 Eh
Thermal correction to Gibbs Free Energy 0.260631 Eh
Sum of electronic and zero-point Energies -1183.141579 Eh
Sum of electronic and thermal Energies -1183.120593 Eh
Sum of electronic and thermal Enthalpies -1183.119649 Eh
Sum of electronic and thermal Free Energies -1183.191304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2794 -3.3435 0.0271 3.3553

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2202 -130.1167 -140.2452 -4.6318 8.3365 2.8301

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