GENERAL INFO

Title: 000267848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10Cl2N2O
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: -1719.34842768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4565 -2.1657 -3.0134 5.7993

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5561 -127.6823 -139.9901 -2.5437 9.2516 -2.9485

JOB |

Energies

Energy Value Units
SCF Done: -1719.34843923 Eh
Zero-point correction 0.216782 Eh
Thermal correction to Energy 0.235502 Eh
Thermal correction to Enthalpy 0.236447 Eh
Thermal correction to Gibbs Free Energy 0.168385 Eh
Sum of electronic and zero-point Energies -1719.131657 Eh
Sum of electronic and thermal Energies -1719.112937 Eh
Sum of electronic and thermal Enthalpies -1719.111993 Eh
Sum of electronic and thermal Free Energies -1719.180054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5449 2.3337 -2.7445 5.7995

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1968 -128.0400 -140.6041 -3.1006 -8.3051 3.7787

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