GENERAL INFO

Title: 000040602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 O 2
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: -882.755796493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3583 -0.5353 -0.5786 2.4866

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5973 -115.9253 -116.6583 -11.2334 3.7930 2.6760

JOB |

Energies

Energy Value Units
SCF Done: -882.755747629 Eh
Zero-point correction 0.287771 Eh
Thermal correction to Energy 0.307965 Eh
Thermal correction to Enthalpy 0.308909 Eh
Thermal correction to Gibbs Free Energy 0.234100 Eh
Sum of electronic and zero-point Energies -882.467976 Eh
Sum of electronic and thermal Energies -882.447783 Eh
Sum of electronic and thermal Enthalpies -882.446839 Eh
Sum of electronic and thermal Free Energies -882.521647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3072 -0.5935 -0.7110 2.4861

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9268 -114.9974 -115.7454 -13.4719 1.5321 2.7509

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