GENERAL INFO

Title: 000002118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 Cl 1 N 4
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: -1333.39406497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3837 5.2672 -0.7110 5.8251

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6007 -149.4872 -127.7101 25.6581 1.5302 -6.4603

JOB |

Energies

Energy Value Units
SCF Done: -1333.39403975 Eh
Zero-point correction 0.262068 Eh
Thermal correction to Energy 0.279766 Eh
Thermal correction to Enthalpy 0.280711 Eh
Thermal correction to Gibbs Free Energy 0.215904 Eh
Sum of electronic and zero-point Energies -1333.131972 Eh
Sum of electronic and thermal Energies -1333.114273 Eh
Sum of electronic and thermal Enthalpies -1333.113329 Eh
Sum of electronic and thermal Free Energies -1333.178136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7844 4.9736 1.2010 5.8251

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0130 -149.3290 -126.6286 -27.8387 -0.5241 4.1592

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