GENERAL INFO

Title: 000149202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 Cl 2 N 1
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: -1594.88161850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4696 -0.5323 0.3991 2.5576

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9277 -133.6423 -127.7696 -0.0394 1.3843 -2.4227

JOB |

Energies

Energy Value Units
SCF Done: -1594.88167206 Eh
Zero-point correction 0.309552 Eh
Thermal correction to Energy 0.328722 Eh
Thermal correction to Enthalpy 0.329666 Eh
Thermal correction to Gibbs Free Energy 0.260574 Eh
Sum of electronic and zero-point Energies -1594.572120 Eh
Sum of electronic and thermal Energies -1594.552950 Eh
Sum of electronic and thermal Enthalpies -1594.552006 Eh
Sum of electronic and thermal Free Energies -1594.621098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4529 -0.7035 0.1712 2.5575

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7049 -132.5988 -128.5693 0.3472 0.7924 -3.2265

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