GENERAL INFO

Title: 000182504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 Cl 1 F 1 N 5
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: -1179.77159130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9928 -3.7323 0.0012 4.7841

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3738 -88.9712 -101.7611 -15.7650 0.0203 0.0045

JOB |

Energies

Energy Value Units
SCF Done: -1179.77158128 Eh
Zero-point correction 0.156289 Eh
Thermal correction to Energy 0.170151 Eh
Thermal correction to Enthalpy 0.171096 Eh
Thermal correction to Gibbs Free Energy 0.113147 Eh
Sum of electronic and zero-point Energies -1179.615292 Eh
Sum of electronic and thermal Energies -1179.601430 Eh
Sum of electronic and thermal Enthalpies -1179.600486 Eh
Sum of electronic and thermal Free Energies -1179.658434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1814 3.5730 -0.0012 4.7841

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2121 -88.8545 -101.7611 16.8092 -0.0200 0.0028

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