GENERAL INFO

Title: 000260909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9ClF3N3
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: -1385.33722907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8706 1.0976 -0.7446 5.0479

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4750 -120.7948 -109.3066 -4.8917 2.2362 4.1119

JOB |

Energies

Energy Value Units
SCF Done: -1385.33721362 Eh
Zero-point correction 0.191051 Eh
Thermal correction to Energy 0.207973 Eh
Thermal correction to Enthalpy 0.208917 Eh
Thermal correction to Gibbs Free Energy 0.144791 Eh
Sum of electronic and zero-point Energies -1385.146163 Eh
Sum of electronic and thermal Energies -1385.129241 Eh
Sum of electronic and thermal Enthalpies -1385.128297 Eh
Sum of electronic and thermal Free Energies -1385.192422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3002 -2.6404 -0.0808 5.0468

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0123 -117.8497 -109.2037 -5.4405 2.6092 3.2379

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