GENERAL INFO

Title: 000269834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18F2N2O2
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: -1307.20095545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.1166 0.0001 1.1166

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3129 -185.5720 -151.6737 0.0030 -32.8743 -0.0042

JOB |

Energies

Energy Value Units
SCF Done: -1307.20095680 Eh
Zero-point correction 0.350082 Eh
Thermal correction to Energy 0.374736 Eh
Thermal correction to Enthalpy 0.375681 Eh
Thermal correction to Gibbs Free Energy 0.287791 Eh
Sum of electronic and zero-point Energies -1306.850875 Eh
Sum of electronic and thermal Energies -1306.826220 Eh
Sum of electronic and thermal Enthalpies -1306.825276 Eh
Sum of electronic and thermal Free Energies -1306.913165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.1165 0.0000 1.1165

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9349 -185.4179 -156.0532 0.0004 33.8755 0.0001

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