GENERAL INFO

Title: 000250869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16Cl3FN2
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: -2245.55078531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4136 0.3065 0.5411 4.4572

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6305 -166.1117 -141.2153 0.2459 -0.1661 5.4424

JOB |

Energies

Energy Value Units
SCF Done: -2245.55074751 Eh
Zero-point correction 0.291691 Eh
Thermal correction to Energy 0.314003 Eh
Thermal correction to Enthalpy 0.314947 Eh
Thermal correction to Gibbs Free Energy 0.235635 Eh
Sum of electronic and zero-point Energies -2245.259056 Eh
Sum of electronic and thermal Energies -2245.236745 Eh
Sum of electronic and thermal Enthalpies -2245.235800 Eh
Sum of electronic and thermal Free Energies -2245.315112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4208 -0.5355 0.1830 4.4569

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8547 -150.7725 -156.4254 0.5434 -0.1431 -13.3441

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