GENERAL INFO

Title: 000267730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15ClN2
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: -1263.30028465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6206 -1.1365 0.0823 3.7957

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1420 -124.1645 -128.5145 1.2242 6.4955 1.9442

JOB |

Energies

Energy Value Units
SCF Done: -1263.30022000 Eh
Zero-point correction 0.282270 Eh
Thermal correction to Energy 0.298923 Eh
Thermal correction to Enthalpy 0.299867 Eh
Thermal correction to Gibbs Free Energy 0.237245 Eh
Sum of electronic and zero-point Energies -1263.017950 Eh
Sum of electronic and thermal Energies -1263.001297 Eh
Sum of electronic and thermal Enthalpies -1263.000353 Eh
Sum of electronic and thermal Free Energies -1263.062975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5554 1.3278 -0.0463 3.7955

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1044 -124.1464 -128.3789 -1.1749 -6.1472 2.2013

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