GENERAL INFO

Title: 000224424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10ClN
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: -1091.47696499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4651 -0.2923 -0.0877 1.4966

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1295 -106.4396 -105.5164 -4.1582 -2.7196 4.9583

JOB |

Energies

Energy Value Units
SCF Done: -1091.47692764 Eh
Zero-point correction 0.202815 Eh
Thermal correction to Energy 0.215729 Eh
Thermal correction to Enthalpy 0.216673 Eh
Thermal correction to Gibbs Free Energy 0.162296 Eh
Sum of electronic and zero-point Energies -1091.274113 Eh
Sum of electronic and thermal Energies -1091.261199 Eh
Sum of electronic and thermal Enthalpies -1091.260255 Eh
Sum of electronic and thermal Free Energies -1091.314631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4326 0.4327 -0.0123 1.4966

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8118 -103.5401 -109.4318 3.9716 0.6810 3.4630

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