GENERAL INFO

Title: 000014578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Cl 2 F 1 N 1 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: -1571.97865502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9610 0.3523 0.1594 1.9988

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6698 -101.2971 -97.4485 -3.4654 0.4445 2.0096

JOB |

Energies

Energy Value Units
SCF Done: -1571.97864433 Eh
Zero-point correction 0.157603 Eh
Thermal correction to Energy 0.172328 Eh
Thermal correction to Enthalpy 0.173272 Eh
Thermal correction to Gibbs Free Energy 0.112817 Eh
Sum of electronic and zero-point Energies -1571.821041 Eh
Sum of electronic and thermal Energies -1571.806316 Eh
Sum of electronic and thermal Enthalpies -1571.805372 Eh
Sum of electronic and thermal Free Energies -1571.865828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9439 0.3933 0.2528 1.9993

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2814 -101.9044 -96.6542 -2.4028 -0.7988 0.5376

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