GENERAL INFO

Title: 000178902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 10 Cl 1 F 3 N 2 O 4
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: -1860.19135120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3751 1.1585 1.7351 2.1197

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.6958 -139.4194 -163.3461 1.2599 7.1517 -6.7011

JOB |

Energies

Energy Value Units
SCF Done: -1860.19136424 Eh
Zero-point correction 0.247733 Eh
Thermal correction to Energy 0.272233 Eh
Thermal correction to Enthalpy 0.273177 Eh
Thermal correction to Gibbs Free Energy 0.190203 Eh
Sum of electronic and zero-point Energies -1859.943631 Eh
Sum of electronic and thermal Energies -1859.919131 Eh
Sum of electronic and thermal Enthalpies -1859.918187 Eh
Sum of electronic and thermal Free Energies -1860.001161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3195 1.0977 1.7851 2.1199

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.6395 -139.1225 -164.5095 -6.4751 8.5505 -4.0120

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