GENERAL INFO

Title: 000247794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19Cl2N3O
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: -1855.48591641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5112 4.8112 -1.3499 5.0230

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1535 -166.8397 -157.7515 -16.1280 4.6883 1.2136

JOB |

Energies

Energy Value Units
SCF Done: -1855.48591456 Eh
Zero-point correction 0.335781 Eh
Thermal correction to Energy 0.359093 Eh
Thermal correction to Enthalpy 0.360037 Eh
Thermal correction to Gibbs Free Energy 0.277684 Eh
Sum of electronic and zero-point Energies -1855.150133 Eh
Sum of electronic and thermal Energies -1855.126822 Eh
Sum of electronic and thermal Enthalpies -1855.125877 Eh
Sum of electronic and thermal Free Energies -1855.208230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5360 -4.8011 1.3760 5.0231

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1084 -166.5394 -157.8773 19.9644 -5.7351 1.4199

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