GENERAL INFO

Title: 000278937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H17FN2
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: -1056.54281043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5335 2.9939 -0.5565 6.3161

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9041 -132.9263 -145.2379 -2.9973 6.6609 -1.6640

JOB |

Energies

Energy Value Units
SCF Done: -1056.54288122 Eh
Zero-point correction 0.328543 Eh
Thermal correction to Energy 0.347500 Eh
Thermal correction to Enthalpy 0.348444 Eh
Thermal correction to Gibbs Free Energy 0.281275 Eh
Sum of electronic and zero-point Energies -1056.214338 Eh
Sum of electronic and thermal Energies -1056.195381 Eh
Sum of electronic and thermal Enthalpies -1056.194437 Eh
Sum of electronic and thermal Free Energies -1056.261606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6956 2.6918 0.4554 6.3161

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5184 -133.6228 -145.7059 3.0029 6.7197 1.9549

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