GENERAL INFO

Title: 000296436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H2Cl2F3N5
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: -1798.23404222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3171 1.6035 3.5216 3.8824

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1066 -131.4529 -114.4383 1.8283 -5.0009 5.8701

JOB |

Energies

Energy Value Units
SCF Done: -1798.23403405 Eh
Zero-point correction 0.100891 Eh
Thermal correction to Energy 0.116595 Eh
Thermal correction to Enthalpy 0.117539 Eh
Thermal correction to Gibbs Free Energy 0.055284 Eh
Sum of electronic and zero-point Energies -1798.133143 Eh
Sum of electronic and thermal Energies -1798.117439 Eh
Sum of electronic and thermal Enthalpies -1798.116495 Eh
Sum of electronic and thermal Free Energies -1798.178750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3520 1.8316 3.4049 3.8823

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2151 -130.5641 -115.6421 0.2090 -6.4907 7.2464

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