GENERAL INFO

Title: 000027855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 Cl 1 N 2
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: -1146.71670587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0888 0.6030 -0.4469 0.7558

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9879 -110.4799 -112.3626 -6.0859 -0.0681 -7.4486

JOB |

Energies

Energy Value Units
SCF Done: -1146.71675138 Eh
Zero-point correction 0.218303 Eh
Thermal correction to Energy 0.232384 Eh
Thermal correction to Enthalpy 0.233328 Eh
Thermal correction to Gibbs Free Energy 0.176731 Eh
Sum of electronic and zero-point Energies -1146.498448 Eh
Sum of electronic and thermal Energies -1146.484367 Eh
Sum of electronic and thermal Enthalpies -1146.483423 Eh
Sum of electronic and thermal Free Energies -1146.540020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0460 0.5930 -0.4665 0.7559

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4622 -107.2388 -111.9031 -8.1119 -1.8654 -7.2694

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