GENERAL INFO

Title: 000250626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H7Cl4NO2
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: -2619.91243489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0262 4.0356 2.8324 5.3305

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6009 -160.1654 -157.0117 2.9577 -12.3375 -2.4857

JOB |

Energies

Energy Value Units
SCF Done: -2619.91244482 Eh
Zero-point correction 0.180399 Eh
Thermal correction to Energy 0.200569 Eh
Thermal correction to Enthalpy 0.201513 Eh
Thermal correction to Gibbs Free Energy 0.129509 Eh
Sum of electronic and zero-point Energies -2619.732045 Eh
Sum of electronic and thermal Energies -2619.711876 Eh
Sum of electronic and thermal Enthalpies -2619.710932 Eh
Sum of electronic and thermal Free Energies -2619.782936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2280 4.1209 -2.5435 5.3306

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8167 -161.4585 -158.0509 -3.4892 -11.1936 3.1054

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