GENERAL INFO

Title: 000244585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7ClF3NO3
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: -1538.19360667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4289 -4.0460 1.4144 6.1632

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6558 -130.0774 -126.5823 5.2983 -6.6945 -5.8811

JOB |

Energies

Energy Value Units
SCF Done: -1538.19359947 Eh
Zero-point correction 0.176273 Eh
Thermal correction to Energy 0.194415 Eh
Thermal correction to Enthalpy 0.195359 Eh
Thermal correction to Gibbs Free Energy 0.126065 Eh
Sum of electronic and zero-point Energies -1538.017327 Eh
Sum of electronic and thermal Energies -1537.999185 Eh
Sum of electronic and thermal Enthalpies -1537.998241 Eh
Sum of electronic and thermal Free Energies -1538.067535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0764 3.7742 -2.6672 6.1624

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5933 -134.1341 -123.5185 0.0449 9.3061 -3.9029

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