GENERAL INFO

Title: 000160984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 12 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: -880.539673024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2183 -4.1560 -0.8496 5.3246

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1754 -120.6243 -123.8493 11.3800 -0.7081 3.5207

JOB |

Energies

Energy Value Units
SCF Done: -880.539638390 Eh
Zero-point correction 0.249826 Eh
Thermal correction to Energy 0.265251 Eh
Thermal correction to Enthalpy 0.266196 Eh
Thermal correction to Gibbs Free Energy 0.206487 Eh
Sum of electronic and zero-point Energies -880.289813 Eh
Sum of electronic and thermal Energies -880.274387 Eh
Sum of electronic and thermal Enthalpies -880.273443 Eh
Sum of electronic and thermal Free Energies -880.333152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2646 -4.1958 -0.3006 5.3247

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0725 -118.7655 -125.5720 -10.8868 -2.5868 -3.0351

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