GENERAL INFO

Title: 000017346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11786
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: -830.612722437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1784 1.5587 0.0003 1.5689

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8872 -106.5418 -122.6197 1.3165 0.0011 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -830.612707549 Eh
Zero-point correction 0.256646 Eh
Thermal correction to Energy 0.271651 Eh
Thermal correction to Enthalpy 0.272595 Eh
Thermal correction to Gibbs Free Energy 0.214007 Eh
Sum of electronic and zero-point Energies -830.356062 Eh
Sum of electronic and thermal Energies -830.341057 Eh
Sum of electronic and thermal Enthalpies -830.340112 Eh
Sum of electronic and thermal Free Energies -830.398701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1669 -1.5600 0.0003 1.5689

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8733 -106.3319 -122.6193 1.2381 -0.0011 0.0015

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