GENERAL INFO

Title: 000278840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7ClF3N
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: -1236.74510454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8945 -0.5580 -0.0173 5.9208

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1047 -96.0305 -101.0574 -7.2107 -0.3348 0.2497

JOB |

Energies

Energy Value Units
SCF Done: -1236.74511765 Eh
Zero-point correction 0.153151 Eh
Thermal correction to Energy 0.166184 Eh
Thermal correction to Enthalpy 0.167128 Eh
Thermal correction to Gibbs Free Energy 0.113138 Eh
Sum of electronic and zero-point Energies -1236.591967 Eh
Sum of electronic and thermal Energies -1236.578934 Eh
Sum of electronic and thermal Enthalpies -1236.577990 Eh
Sum of electronic and thermal Free Energies -1236.631980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9150 0.2590 -0.0001 5.9206

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3689 -95.4080 -101.0694 8.7933 0.0092 -0.0014

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