GENERAL INFO

Title: 000025778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Cl 4 N 2 O 1
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: -2523.95899314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0101 -4.2347 0.0001 4.2347

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6945 -150.8446 -147.6349 -0.0004 -0.0003 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -2523.95899313 Eh
Zero-point correction 0.183030 Eh
Thermal correction to Energy 0.201505 Eh
Thermal correction to Enthalpy 0.202449 Eh
Thermal correction to Gibbs Free Energy 0.133154 Eh
Sum of electronic and zero-point Energies -2523.775963 Eh
Sum of electronic and thermal Energies -2523.757488 Eh
Sum of electronic and thermal Enthalpies -2523.756544 Eh
Sum of electronic and thermal Free Energies -2523.825839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0078 -4.2347 -0.0001 4.2347

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6945 -150.7789 -147.6349 0.0166 -0.0003 0.0003

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