GENERAL INFO

Title: 000289173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17ClN2
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: -1302.59168376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1234 0.0599 -0.0648 3.1246

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9154 -129.7363 -139.8853 14.0223 -0.0040 2.8436

JOB |

Energies

Energy Value Units
SCF Done: -1302.59161804 Eh
Zero-point correction 0.310172 Eh
Thermal correction to Energy 0.329046 Eh
Thermal correction to Enthalpy 0.329990 Eh
Thermal correction to Gibbs Free Energy 0.262029 Eh
Sum of electronic and zero-point Energies -1302.281446 Eh
Sum of electronic and thermal Energies -1302.262572 Eh
Sum of electronic and thermal Enthalpies -1302.261628 Eh
Sum of electronic and thermal Free Energies -1302.329589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9729 0.9605 -0.0424 3.1245

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1492 -122.8989 -139.9782 -4.6170 0.5517 2.0973

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