GENERAL INFO

Title: 000154244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 F 1 N 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: -808.515872026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2852 3.0748 -1.7321 4.8215

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8539 -110.0197 -115.3461 -2.6907 1.4762 -3.5700

JOB |

Energies

Energy Value Units
SCF Done: -808.515920872 Eh
Zero-point correction 0.234229 Eh
Thermal correction to Energy 0.250501 Eh
Thermal correction to Enthalpy 0.251445 Eh
Thermal correction to Gibbs Free Energy 0.187856 Eh
Sum of electronic and zero-point Energies -808.281692 Eh
Sum of electronic and thermal Energies -808.265420 Eh
Sum of electronic and thermal Enthalpies -808.264476 Eh
Sum of electronic and thermal Free Energies -808.328065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2886 -3.5255 -0.0028 4.8212

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4815 -108.3061 -117.1265 3.2252 -0.0531 0.0263

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