GENERAL INFO

Title: 000159647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 Cl 1 N 1
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: -1092.65900803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6737 -0.9277 -1.0434 1.5502

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3449 -94.5092 -110.1311 15.4418 3.8743 0.1945

JOB |

Energies

Energy Value Units
SCF Done: -1092.65900598 Eh
Zero-point correction 0.223650 Eh
Thermal correction to Energy 0.237816 Eh
Thermal correction to Enthalpy 0.238760 Eh
Thermal correction to Gibbs Free Energy 0.181823 Eh
Sum of electronic and zero-point Energies -1092.435356 Eh
Sum of electronic and thermal Energies -1092.421190 Eh
Sum of electronic and thermal Enthalpies -1092.420246 Eh
Sum of electronic and thermal Free Energies -1092.477183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6383 -0.9480 -1.0471 1.5500

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1225 -93.2448 -110.1543 14.3545 4.5641 0.3786

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