GENERAL INFO

Title: 000224798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10Cl2N2
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: -1606.14041178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3148 2.2740 -0.8074 3.3438

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5684 -116.4824 -124.1373 -3.3056 -1.7734 -5.9650

JOB |

Energies

Energy Value Units
SCF Done: -1606.14036790 Eh
Zero-point correction 0.209561 Eh
Thermal correction to Energy 0.225103 Eh
Thermal correction to Enthalpy 0.226047 Eh
Thermal correction to Gibbs Free Energy 0.164823 Eh
Sum of electronic and zero-point Energies -1605.930807 Eh
Sum of electronic and thermal Energies -1605.915265 Eh
Sum of electronic and thermal Enthalpies -1605.914321 Eh
Sum of electronic and thermal Free Energies -1605.975545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2035 -2.4412 0.6062 3.3440

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4690 -116.3640 -125.1120 5.2555 1.7439 -5.2359

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