GENERAL INFO

Title: 000255775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H13ClN2
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: -1414.34222253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0951 -0.8560 1.2797 2.6000

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6045 -140.9391 -155.6310 -6.0050 5.2577 -1.2109

JOB |

Energies

Energy Value Units
SCF Done: -1414.34222037 Eh
Zero-point correction 0.282186 Eh
Thermal correction to Energy 0.300656 Eh
Thermal correction to Enthalpy 0.301600 Eh
Thermal correction to Gibbs Free Energy 0.234362 Eh
Sum of electronic and zero-point Energies -1414.060034 Eh
Sum of electronic and thermal Energies -1414.041564 Eh
Sum of electronic and thermal Enthalpies -1414.040620 Eh
Sum of electronic and thermal Free Energies -1414.107858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9300 1.3695 1.0763 2.5998

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6480 -138.3047 -155.3437 -10.2694 -4.0875 -1.0918

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