GENERAL INFO

Title: 000254372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H3ClFN3
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: -877.798478885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4387 -1.5579 0.1835 4.7077

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5599 -52.6107 -58.6439 5.1794 0.6271 0.1425

JOB |

Energies

Energy Value Units
SCF Done: -877.798494685 Eh
Zero-point correction 0.073835 Eh
Thermal correction to Energy 0.081473 Eh
Thermal correction to Enthalpy 0.082417 Eh
Thermal correction to Gibbs Free Energy 0.041117 Eh
Sum of electronic and zero-point Energies -877.724659 Eh
Sum of electronic and thermal Energies -877.717022 Eh
Sum of electronic and thermal Enthalpies -877.716078 Eh
Sum of electronic and thermal Free Energies -877.757378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2738 1.9729 0.0007 4.7072

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1853 -51.7642 -58.6090 -4.7746 -0.0017 0.0039

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