GENERAL INFO

Title: 000282496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7ClF3N3
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: -1346.08450811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9409 -0.1377 -0.2474 2.9545

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2946 -131.9363 -108.8440 -2.3229 0.8805 -0.2120

JOB |

Energies

Energy Value Units
SCF Done: -1346.08452596 Eh
Zero-point correction 0.163352 Eh
Thermal correction to Energy 0.179319 Eh
Thermal correction to Enthalpy 0.180263 Eh
Thermal correction to Gibbs Free Energy 0.118020 Eh
Sum of electronic and zero-point Energies -1345.921174 Eh
Sum of electronic and thermal Energies -1345.905207 Eh
Sum of electronic and thermal Enthalpies -1345.904263 Eh
Sum of electronic and thermal Free Energies -1345.966506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7908 -0.9373 -0.2470 2.9543

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2414 -132.1553 -108.8316 1.2304 0.8968 0.1490

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