GENERAL INFO

Title: 000242890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10FNO
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: -730.309183190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2395 -2.1779 0.0957 3.1254

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9320 -89.3515 -97.9780 -0.8012 -0.7211 -0.4368

JOB |

Energies

Energy Value Units
SCF Done: -730.309162087 Eh
Zero-point correction 0.196718 Eh
Thermal correction to Energy 0.209573 Eh
Thermal correction to Enthalpy 0.210517 Eh
Thermal correction to Gibbs Free Energy 0.156121 Eh
Sum of electronic and zero-point Energies -730.112444 Eh
Sum of electronic and thermal Energies -730.099589 Eh
Sum of electronic and thermal Enthalpies -730.098645 Eh
Sum of electronic and thermal Free Energies -730.153041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2802 2.1374 0.0056 3.1253

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0214 -89.4523 -98.0113 1.3115 0.0017 -0.0317

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