GENERAL INFO

Title: 000086417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 8 Cl 2 F 1 N 5 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: -1981.93878826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9086 1.2325 0.4399 1.5932

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6444 -171.7882 -150.2729 12.3527 -5.8827 -0.0410

JOB |

Energies

Energy Value Units
SCF Done: -1981.93883343 Eh
Zero-point correction 0.213941 Eh
Thermal correction to Energy 0.234077 Eh
Thermal correction to Enthalpy 0.235021 Eh
Thermal correction to Gibbs Free Energy 0.162586 Eh
Sum of electronic and zero-point Energies -1981.724893 Eh
Sum of electronic and thermal Energies -1981.704757 Eh
Sum of electronic and thermal Enthalpies -1981.703813 Eh
Sum of electronic and thermal Free Energies -1981.776248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0361 1.0845 -0.5348 1.5924

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8282 -173.7155 -150.1008 -11.1780 -4.4791 1.8319

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