GENERAL INFO

Title: 000187957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1070.64331736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2903 1.9815 -0.0031 3.0286

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6014 -88.8572 -104.4948 3.2707 0.0090 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1070.64332265 Eh
Zero-point correction 0.206468 Eh
Thermal correction to Energy 0.219316 Eh
Thermal correction to Enthalpy 0.220260 Eh
Thermal correction to Gibbs Free Energy 0.167181 Eh
Sum of electronic and zero-point Energies -1070.436855 Eh
Sum of electronic and thermal Energies -1070.424007 Eh
Sum of electronic and thermal Enthalpies -1070.423063 Eh
Sum of electronic and thermal Free Energies -1070.476142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2285 2.0508 0.0003 3.0285

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2993 -89.0585 -104.4946 4.2530 0.0006 0.0007

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