GENERAL INFO

Title: 000269129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10ClN3
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: -1238.88387877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2595 5.3951 0.0006 5.8492

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3168 -130.0886 -117.0338 3.5449 -0.0015 -0.0051

JOB |

Energies

Energy Value Units
SCF Done: -1238.88387361 Eh
Zero-point correction 0.218832 Eh
Thermal correction to Energy 0.232863 Eh
Thermal correction to Enthalpy 0.233807 Eh
Thermal correction to Gibbs Free Energy 0.176797 Eh
Sum of electronic and zero-point Energies -1238.665042 Eh
Sum of electronic and thermal Energies -1238.651010 Eh
Sum of electronic and thermal Enthalpies -1238.650066 Eh
Sum of electronic and thermal Free Energies -1238.707076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0566 -5.4756 0.0006 5.8491

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7680 -130.6067 -117.0343 6.4520 0.0010 0.0051

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