GENERAL INFO

Title: 000090262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 Cl 1 F 3 N 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: -1197.48719657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7661 -2.2328 0.0035 4.3783

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2651 -78.8055 -94.8435 9.4715 -0.0072 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1197.48719457 Eh
Zero-point correction 0.126463 Eh
Thermal correction to Energy 0.138445 Eh
Thermal correction to Enthalpy 0.139390 Eh
Thermal correction to Gibbs Free Energy 0.087496 Eh
Sum of electronic and zero-point Energies -1197.360731 Eh
Sum of electronic and thermal Energies -1197.348749 Eh
Sum of electronic and thermal Enthalpies -1197.347805 Eh
Sum of electronic and thermal Free Energies -1197.399699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9089 1.9730 -0.0006 4.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1080 -77.6774 -94.8434 -8.6203 0.0020 0.0007

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