GENERAL INFO

Title: 000093250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 Cl 1 F 4 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: -1697.04425301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4755 -4.1058 0.5877 4.1749

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0903 -163.4002 -149.5867 -13.2758 -13.0533 5.1604

JOB |

Energies

Energy Value Units
SCF Done: -1697.04427898 Eh
Zero-point correction 0.245598 Eh
Thermal correction to Energy 0.266970 Eh
Thermal correction to Enthalpy 0.267915 Eh
Thermal correction to Gibbs Free Energy 0.192695 Eh
Sum of electronic and zero-point Energies -1696.798681 Eh
Sum of electronic and thermal Energies -1696.777309 Eh
Sum of electronic and thermal Enthalpies -1696.776364 Eh
Sum of electronic and thermal Free Energies -1696.851584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0394 4.0173 1.1359 4.1750

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5374 -159.2782 -151.1854 -18.1176 10.2317 -8.7457

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