GENERAL INFO

Title: 000244586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149121
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: -1538.18363469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6894 -0.1898 4.4707 4.7831

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3094 -135.2421 -128.0192 -18.3053 0.6323 6.8536

JOB |

Energies

Energy Value Units
SCF Done: -1538.18365275 Eh
Zero-point correction 0.175706 Eh
Thermal correction to Energy 0.194017 Eh
Thermal correction to Enthalpy 0.194962 Eh
Thermal correction to Gibbs Free Energy 0.123755 Eh
Sum of electronic and zero-point Energies -1538.007947 Eh
Sum of electronic and thermal Energies -1537.989635 Eh
Sum of electronic and thermal Enthalpies -1537.988691 Eh
Sum of electronic and thermal Free Energies -1538.059898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8644 -0.8531 -4.3209 4.7827

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4728 -136.4653 -126.7240 18.6559 -3.1980 -5.7269

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