GENERAL INFO

Title: 000230107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22Cl2N2
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: -1765.53012433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3857 -0.7916 0.3043 4.4669

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8541 -159.7381 -153.0871 1.6320 -1.9342 -4.0952

JOB |

Energies

Energy Value Units
SCF Done: -1765.53010158 Eh
Zero-point correction 0.366576 Eh
Thermal correction to Energy 0.389501 Eh
Thermal correction to Enthalpy 0.390445 Eh
Thermal correction to Gibbs Free Energy 0.311187 Eh
Sum of electronic and zero-point Energies -1765.163525 Eh
Sum of electronic and thermal Energies -1765.140601 Eh
Sum of electronic and thermal Enthalpies -1765.139656 Eh
Sum of electronic and thermal Free Energies -1765.218914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3894 0.7710 0.3019 4.4668

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5737 -159.6113 -153.3333 1.6313 2.1462 4.2556

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