GENERAL INFO

Title: 000158082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 Cl 2 F 1 N 2 O 2
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: -1893.60790039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2116 -0.2289 0.3273 4.2305

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0483 -148.2232 -148.9471 2.3074 -3.1818 0.9737

JOB |

Energies

Energy Value Units
SCF Done: -1893.60793927 Eh
Zero-point correction 0.213482 Eh
Thermal correction to Energy 0.233266 Eh
Thermal correction to Enthalpy 0.234210 Eh
Thermal correction to Gibbs Free Energy 0.160871 Eh
Sum of electronic and zero-point Energies -1893.394457 Eh
Sum of electronic and thermal Energies -1893.374673 Eh
Sum of electronic and thermal Enthalpies -1893.373729 Eh
Sum of electronic and thermal Free Energies -1893.447069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2124 0.0022 0.3864 4.2301

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6881 -147.5489 -149.6261 0.0530 -3.8070 0.0476

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