GENERAL INFO

Title: 000162259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 F 1
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: -830.608660502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0508 2.4192 0.1271 2.4230

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0073 -108.4340 -121.7863 0.0080 -0.6962 0.7263

JOB |

Energies

Energy Value Units
SCF Done: -830.608647588 Eh
Zero-point correction 0.256887 Eh
Thermal correction to Energy 0.271544 Eh
Thermal correction to Enthalpy 0.272488 Eh
Thermal correction to Gibbs Free Energy 0.215897 Eh
Sum of electronic and zero-point Energies -830.351761 Eh
Sum of electronic and thermal Energies -830.337103 Eh
Sum of electronic and thermal Enthalpies -830.336159 Eh
Sum of electronic and thermal Free Energies -830.392751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0577 -2.4220 -0.0477 2.4231

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9990 -108.4975 -121.8283 -0.0283 0.4929 0.2861

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