GENERAL INFO

Title: 000296474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7Cl2F3N4O2
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: -1972.98280606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0237 -4.1487 -2.4168 6.2644

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3117 -139.2757 -134.4627 8.8125 -4.1596 -2.6045

JOB |

Energies

Energy Value Units
SCF Done: -1972.98280313 Eh
Zero-point correction 0.171639 Eh
Thermal correction to Energy 0.191544 Eh
Thermal correction to Enthalpy 0.192488 Eh
Thermal correction to Gibbs Free Energy 0.119239 Eh
Sum of electronic and zero-point Energies -1972.811164 Eh
Sum of electronic and thermal Energies -1972.791259 Eh
Sum of electronic and thermal Enthalpies -1972.790315 Eh
Sum of electronic and thermal Free Energies -1972.863564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7535 -4.4432 2.3262 6.2644

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0649 -138.3455 -134.3017 -10.3949 -3.1107 4.8088

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