GENERAL INFO

Title: 000031640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 Cl 1 F 3 N 2 O 1
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: -1597.88866508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3909 -3.6031 -0.5718 3.6691

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8721 -154.6135 -145.7519 -17.9954 -4.9846 2.6639

JOB |

Energies

Energy Value Units
SCF Done: -1597.88860369 Eh
Zero-point correction 0.254238 Eh
Thermal correction to Energy 0.274606 Eh
Thermal correction to Enthalpy 0.275550 Eh
Thermal correction to Gibbs Free Energy 0.202738 Eh
Sum of electronic and zero-point Energies -1597.634365 Eh
Sum of electronic and thermal Energies -1597.613998 Eh
Sum of electronic and thermal Enthalpies -1597.613054 Eh
Sum of electronic and thermal Free Energies -1597.685865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1495 3.4682 0.3313 3.6687

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4841 -146.9408 -146.3595 21.9832 2.4919 3.4035

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