GENERAL INFO

Title: 000261748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H12F5NO
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: -1434.97892297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0427 4.3816 1.1192 5.4506

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3794 -160.8339 -156.4206 -18.4391 1.5556 -1.6073

JOB |

Energies

Energy Value Units
SCF Done: -1434.97896945 Eh
Zero-point correction 0.275612 Eh
Thermal correction to Energy 0.298503 Eh
Thermal correction to Enthalpy 0.299447 Eh
Thermal correction to Gibbs Free Energy 0.221095 Eh
Sum of electronic and zero-point Energies -1434.703358 Eh
Sum of electronic and thermal Energies -1434.680466 Eh
Sum of electronic and thermal Enthalpies -1434.679522 Eh
Sum of electronic and thermal Free Energies -1434.757874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0643 4.5003 0.2670 5.4511

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3005 -160.4156 -156.0684 -17.5599 5.1780 -0.0948

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