GENERAL INFO

Title: 000246859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11ClFN3
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: -1187.04595529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4466 1.7248 -2.1358 2.7814

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3550 -92.5045 -101.4106 3.3965 0.0050 4.6131

JOB |

Energies

Energy Value Units
SCF Done: -1187.04581528 Eh
Zero-point correction 0.209159 Eh
Thermal correction to Energy 0.224318 Eh
Thermal correction to Enthalpy 0.225263 Eh
Thermal correction to Gibbs Free Energy 0.162815 Eh
Sum of electronic and zero-point Energies -1186.836656 Eh
Sum of electronic and thermal Energies -1186.821497 Eh
Sum of electronic and thermal Enthalpies -1186.820553 Eh
Sum of electronic and thermal Free Energies -1186.883001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6384 -1.6188 2.1696 2.7812

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6859 -92.2472 -101.3047 -4.4274 2.3147 4.2204

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