GENERAL INFO

Title: 000255645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H7Cl4NO
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: -2506.71111479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6963 -0.6480 2.8688 3.0224

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9760 -140.6588 -147.2943 4.9295 -12.7281 3.9159

JOB |

Energies

Energy Value Units
SCF Done: -2506.71113058 Eh
Zero-point correction 0.172028 Eh
Thermal correction to Energy 0.189720 Eh
Thermal correction to Enthalpy 0.190665 Eh
Thermal correction to Gibbs Free Energy 0.124998 Eh
Sum of electronic and zero-point Energies -2506.539102 Eh
Sum of electronic and thermal Energies -2506.521410 Eh
Sum of electronic and thermal Enthalpies -2506.520466 Eh
Sum of electronic and thermal Free Energies -2506.586132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8374 0.8018 -2.7915 3.0227

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6402 -141.6905 -148.1238 -5.3721 11.8382 5.2429

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