GENERAL INFO

Title: 000269049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10FN
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: -655.165239648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1888 -0.7843 0.0069 4.2616

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4272 -69.5498 -92.3883 5.8347 -0.0411 -0.0119

JOB |

Energies

Energy Value Units
SCF Done: -655.165226871 Eh
Zero-point correction 0.192611 Eh
Thermal correction to Energy 0.204318 Eh
Thermal correction to Enthalpy 0.205262 Eh
Thermal correction to Gibbs Free Energy 0.155367 Eh
Sum of electronic and zero-point Energies -654.972615 Eh
Sum of electronic and thermal Energies -654.960909 Eh
Sum of electronic and thermal Enthalpies -654.959965 Eh
Sum of electronic and thermal Free Energies -655.009860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2011 -0.7161 -0.0069 4.2617

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2073 -69.7718 -92.3881 -5.9426 -0.0416 0.0111

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