GENERAL INFO

Title: 000019418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -1091.43497212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4467 3.4640 -0.0511 4.2413

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7246 -105.0451 -110.6181 -5.8214 -0.7412 2.3663

JOB |

Energies

Energy Value Units
SCF Done: -1091.43496700 Eh
Zero-point correction 0.200143 Eh
Thermal correction to Energy 0.214543 Eh
Thermal correction to Enthalpy 0.215487 Eh
Thermal correction to Gibbs Free Energy 0.156547 Eh
Sum of electronic and zero-point Energies -1091.234824 Eh
Sum of electronic and thermal Energies -1091.220424 Eh
Sum of electronic and thermal Enthalpies -1091.219480 Eh
Sum of electronic and thermal Free Energies -1091.278420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3721 -3.5108 -0.1860 4.2411

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6734 -105.1111 -110.7460 -7.5269 0.2220 -2.1091

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