GENERAL INFO

Title: 000238623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14O2
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: -881.699677503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4717 -1.5259 -2.2432 3.0864

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8124 -117.8256 -126.0620 0.8653 16.6635 -1.3673

JOB |

Energies

Energy Value Units
SCF Done: -881.699654488 Eh
Zero-point correction 0.270426 Eh
Thermal correction to Energy 0.287291 Eh
Thermal correction to Enthalpy 0.288235 Eh
Thermal correction to Gibbs Free Energy 0.223345 Eh
Sum of electronic and zero-point Energies -881.429228 Eh
Sum of electronic and thermal Energies -881.412364 Eh
Sum of electronic and thermal Enthalpies -881.411419 Eh
Sum of electronic and thermal Free Energies -881.476309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3980 -2.6235 0.8293 3.0863

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8555 -127.0241 -118.0783 15.2696 3.3859 -0.8093

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