GENERAL INFO

Title: 000275209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192108
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: -1538.19308893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7321 1.9086 1.9281 6.3417

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5068 -138.2623 -123.7691 8.1192 8.8434 1.0860

JOB |

Energies

Energy Value Units
SCF Done: -1538.19310329 Eh
Zero-point correction 0.176125 Eh
Thermal correction to Energy 0.194253 Eh
Thermal correction to Enthalpy 0.195197 Eh
Thermal correction to Gibbs Free Energy 0.126682 Eh
Sum of electronic and zero-point Energies -1538.016978 Eh
Sum of electronic and thermal Energies -1537.998851 Eh
Sum of electronic and thermal Enthalpies -1537.997907 Eh
Sum of electronic and thermal Free Energies -1538.066421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7662 -0.2515 -2.6279 6.3418

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9998 -140.9240 -122.2493 -5.6993 -8.6906 -3.4664

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