GENERAL INFO

Title: 000227383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14O2
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: -805.583772024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3271 3.3043 -0.2869 4.0517

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8329 -122.7903 -103.9334 -7.3893 3.9052 4.0655

JOB |

Energies

Energy Value Units
SCF Done: -805.583802866 Eh
Zero-point correction 0.258279 Eh
Thermal correction to Energy 0.274067 Eh
Thermal correction to Enthalpy 0.275011 Eh
Thermal correction to Gibbs Free Energy 0.213982 Eh
Sum of electronic and zero-point Energies -805.325523 Eh
Sum of electronic and thermal Energies -805.309736 Eh
Sum of electronic and thermal Enthalpies -805.308792 Eh
Sum of electronic and thermal Free Energies -805.369820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1419 -3.4195 0.3667 4.0516

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5661 -123.4743 -104.2683 6.0446 -3.4300 4.3090

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