GENERAL INFO

Title: 000215468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H4Cl2F2N4
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: -1911.35316491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9916 2.1037 -1.5340 4.7657

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8962 -159.3056 -142.2529 -1.7252 -3.2026 -9.9437

JOB |

Energies

Energy Value Units
SCF Done: -1911.35310192 Eh
Zero-point correction 0.153233 Eh
Thermal correction to Energy 0.173625 Eh
Thermal correction to Enthalpy 0.174569 Eh
Thermal correction to Gibbs Free Energy 0.102307 Eh
Sum of electronic and zero-point Energies -1911.199869 Eh
Sum of electronic and thermal Energies -1911.179477 Eh
Sum of electronic and thermal Enthalpies -1911.178533 Eh
Sum of electronic and thermal Free Energies -1911.250795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8521 2.4395 -1.3878 4.7661

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7489 -160.7984 -138.5252 -3.7931 0.4491 -5.9918

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