GENERAL INFO

Title: 000263298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13F
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: -830.608876843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3288 2.0408 -0.1788 2.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0206 -102.5412 -121.8546 -8.3176 0.4442 2.1702

JOB |

Energies

Energy Value Units
SCF Done: -830.608882072 Eh
Zero-point correction 0.256840 Eh
Thermal correction to Energy 0.271482 Eh
Thermal correction to Enthalpy 0.272426 Eh
Thermal correction to Gibbs Free Energy 0.215830 Eh
Sum of electronic and zero-point Energies -830.352042 Eh
Sum of electronic and thermal Energies -830.337400 Eh
Sum of electronic and thermal Enthalpies -830.336456 Eh
Sum of electronic and thermal Free Energies -830.393052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3556 -2.0243 0.1650 2.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1303 -102.4670 -121.8363 8.3020 -0.6902 1.9419

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