GENERAL INFO

Title: 000125459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 Cl 1 F 2 N 1 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: -1174.64638442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6225 -1.5250 -2.9222 5.6774

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5141 -96.2699 -95.0469 -7.2125 -0.2294 5.9649

JOB |

Energies

Energy Value Units
SCF Done: -1174.64639617 Eh
Zero-point correction 0.161165 Eh
Thermal correction to Energy 0.174400 Eh
Thermal correction to Enthalpy 0.175344 Eh
Thermal correction to Gibbs Free Energy 0.119860 Eh
Sum of electronic and zero-point Energies -1174.485231 Eh
Sum of electronic and thermal Energies -1174.471996 Eh
Sum of electronic and thermal Enthalpies -1174.471052 Eh
Sum of electronic and thermal Free Energies -1174.526536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6923 0.8419 3.0832 5.6773

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9460 -95.5844 -94.4899 8.6063 -0.1707 4.9435

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