GENERAL INFO

Title: 000254041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19Cl2N
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: -1709.06377829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8333 0.1001 0.1071 2.8371

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1222 -131.7211 -165.0495 -1.7222 -0.6546 11.9811

JOB |

Energies

Energy Value Units
SCF Done: -1709.06377063 Eh
Zero-point correction 0.328801 Eh
Thermal correction to Energy 0.349323 Eh
Thermal correction to Enthalpy 0.350267 Eh
Thermal correction to Gibbs Free Energy 0.277416 Eh
Sum of electronic and zero-point Energies -1708.734970 Eh
Sum of electronic and thermal Energies -1708.714448 Eh
Sum of electronic and thermal Enthalpies -1708.713503 Eh
Sum of electronic and thermal Free Energies -1708.786355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8294 0.1428 -0.1544 2.8372

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9881 -155.8498 -140.8419 1.2943 -0.5879 -19.1218

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