GENERAL INFO

Title: 000247467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10ClF3N4
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: -1440.63928089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4872 -3.6204 -0.1460 7.4305

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7004 -127.3341 -114.2752 -0.4100 -0.2562 -0.1885

JOB |

Energies

Energy Value Units
SCF Done: -1440.63928337 Eh
Zero-point correction 0.207884 Eh
Thermal correction to Energy 0.224753 Eh
Thermal correction to Enthalpy 0.225697 Eh
Thermal correction to Gibbs Free Energy 0.160954 Eh
Sum of electronic and zero-point Energies -1440.431399 Eh
Sum of electronic and thermal Energies -1440.414531 Eh
Sum of electronic and thermal Enthalpies -1440.413586 Eh
Sum of electronic and thermal Free Energies -1440.478330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6270 -3.3604 -0.0032 7.4303

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2594 -126.3755 -114.2696 1.5633 -0.0720 0.0867

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