GENERAL INFO

Title: 000241209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13Cl2NO
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: -1628.35380644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7839 -0.0662 -2.8767 4.7537

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3959 -128.4577 -118.6247 -2.1023 0.5768 5.3400

JOB |

Energies

Energy Value Units
SCF Done: -1628.35380697 Eh
Zero-point correction 0.241883 Eh
Thermal correction to Energy 0.258458 Eh
Thermal correction to Enthalpy 0.259402 Eh
Thermal correction to Gibbs Free Energy 0.194961 Eh
Sum of electronic and zero-point Energies -1628.111924 Eh
Sum of electronic and thermal Energies -1628.095349 Eh
Sum of electronic and thermal Enthalpies -1628.094405 Eh
Sum of electronic and thermal Free Energies -1628.158846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1068 0.0463 -2.3946 4.7541

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4251 -128.2418 -118.4324 -1.4063 3.5583 5.6118

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