GENERAL INFO

Title: 000072455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Cl 1 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: -1370.27368418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8608 4.8598 -0.4498 6.2229

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4121 -123.9509 -123.5086 -18.3416 7.7744 11.2322

JOB |

Energies

Energy Value Units
SCF Done: -1370.27364700 Eh
Zero-point correction 0.199672 Eh
Thermal correction to Energy 0.216598 Eh
Thermal correction to Enthalpy 0.217543 Eh
Thermal correction to Gibbs Free Energy 0.152839 Eh
Sum of electronic and zero-point Energies -1370.073975 Eh
Sum of electronic and thermal Energies -1370.057049 Eh
Sum of electronic and thermal Enthalpies -1370.056104 Eh
Sum of electronic and thermal Free Energies -1370.120808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3259 5.1577 -1.0285 6.2227

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2317 -123.7307 -126.2134 -15.1434 9.3401 11.8697

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