GENERAL INFO

Title: 000295205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16F3NO
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: -1237.86350947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0565 0.2439 0.5896 3.1224

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0953 -146.2552 -138.7971 5.5602 -12.6769 4.7372

JOB |

Energies

Energy Value Units
SCF Done: -1237.86346779 Eh
Zero-point correction 0.315141 Eh
Thermal correction to Energy 0.335534 Eh
Thermal correction to Enthalpy 0.336478 Eh
Thermal correction to Gibbs Free Energy 0.263888 Eh
Sum of electronic and zero-point Energies -1237.548327 Eh
Sum of electronic and thermal Energies -1237.527934 Eh
Sum of electronic and thermal Enthalpies -1237.526990 Eh
Sum of electronic and thermal Free Energies -1237.599580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0259 0.4354 -0.6388 3.1231

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2355 -145.4651 -137.4974 -2.8761 12.0367 1.2075

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