GENERAL INFO

Title: 000158668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 Cl 1 F 4 N 3 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: -1861.02512650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7611 -0.3348 -1.2267 3.9703

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.1022 -169.5392 -151.2347 -2.0618 -0.7072 -8.6225

JOB |

Energies

Energy Value Units
SCF Done: -1861.02507789 Eh
Zero-point correction 0.208949 Eh
Thermal correction to Energy 0.232068 Eh
Thermal correction to Enthalpy 0.233012 Eh
Thermal correction to Gibbs Free Energy 0.155067 Eh
Sum of electronic and zero-point Energies -1860.816129 Eh
Sum of electronic and thermal Energies -1860.793010 Eh
Sum of electronic and thermal Enthalpies -1860.792066 Eh
Sum of electronic and thermal Free Energies -1860.870011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6603 1.3824 0.6741 3.9702

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5421 -171.9197 -148.4610 1.1027 0.7932 2.9229

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