GENERAL INFO

Title: 000069506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Cl 3 N 1 O 2
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: -2084.43628383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3960 -1.0320 0.0399 1.7365

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0034 -134.3186 -134.2511 -4.7999 0.0069 -0.3089

JOB |

Energies

Energy Value Units
SCF Done: -2084.43628854 Eh
Zero-point correction 0.179558 Eh
Thermal correction to Energy 0.196352 Eh
Thermal correction to Enthalpy 0.197296 Eh
Thermal correction to Gibbs Free Energy 0.132223 Eh
Sum of electronic and zero-point Energies -2084.256730 Eh
Sum of electronic and thermal Energies -2084.239937 Eh
Sum of electronic and thermal Enthalpies -2084.238993 Eh
Sum of electronic and thermal Free Energies -2084.304066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4319 0.9822 0.0013 1.7364

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5788 -135.2654 -134.2574 4.9244 -0.0881 -0.1754

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