GENERAL INFO

Title: 000248784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4ClF3N4
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: -1246.75974041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5541 2.1619 0.2004 7.8600

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8994 -98.5977 -91.0909 -10.8131 0.1236 0.5668

JOB |

Energies

Energy Value Units
SCF Done: -1246.75971407 Eh
Zero-point correction 0.112277 Eh
Thermal correction to Energy 0.125270 Eh
Thermal correction to Enthalpy 0.126215 Eh
Thermal correction to Gibbs Free Energy 0.070691 Eh
Sum of electronic and zero-point Energies -1246.647437 Eh
Sum of electronic and thermal Energies -1246.634444 Eh
Sum of electronic and thermal Enthalpies -1246.633499 Eh
Sum of electronic and thermal Free Energies -1246.689023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1336 -3.2997 -0.0013 7.8598

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7786 -93.1579 -91.0660 14.8439 -0.0025 0.0034

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