GENERAL INFO

Title: 000176740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 Cl 1 F 3 N 3 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: -1499.73243550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6425 -0.1735 4.1770 4.4917

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7403 -130.6597 -126.9431 2.9865 15.6555 -6.3204

JOB |

Energies

Energy Value Units
SCF Done: -1499.73244250 Eh
Zero-point correction 0.222654 Eh
Thermal correction to Energy 0.242620 Eh
Thermal correction to Enthalpy 0.243565 Eh
Thermal correction to Gibbs Free Energy 0.172149 Eh
Sum of electronic and zero-point Energies -1499.509789 Eh
Sum of electronic and thermal Energies -1499.489822 Eh
Sum of electronic and thermal Enthalpies -1499.488878 Eh
Sum of electronic and thermal Free Energies -1499.560293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6592 -1.4609 3.9100 4.4917

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7779 -126.5146 -131.6210 -2.4362 16.6130 -6.2384

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