GENERAL INFO

Title: 000255052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16O4
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: -1033.18153983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7173 1.3342 4.3190 8.9437

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4935 -139.2903 -136.6264 3.9110 -9.8944 4.3038

JOB |

Energies

Energy Value Units
SCF Done: -1033.18152169 Eh
Zero-point correction 0.297656 Eh
Thermal correction to Energy 0.318649 Eh
Thermal correction to Enthalpy 0.319593 Eh
Thermal correction to Gibbs Free Energy 0.242596 Eh
Sum of electronic and zero-point Energies -1032.883866 Eh
Sum of electronic and thermal Energies -1032.862873 Eh
Sum of electronic and thermal Enthalpies -1032.861929 Eh
Sum of electronic and thermal Free Energies -1032.938925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9641 4.0699 0.0787 8.9441

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5359 -133.6533 -141.3355 9.5080 -7.0607 4.5386

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