GENERAL INFO

Title: 000131253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 Cl 2 N 2
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: -1769.06341073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7242 -2.9341 1.3163 4.9205

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1241 -150.7792 -155.5800 -8.9729 3.5382 -0.4646

JOB |

Energies

Energy Value Units
SCF Done: -1769.06334831 Eh
Zero-point correction 0.434536 Eh
Thermal correction to Energy 0.457055 Eh
Thermal correction to Enthalpy 0.457999 Eh
Thermal correction to Gibbs Free Energy 0.379972 Eh
Sum of electronic and zero-point Energies -1768.628813 Eh
Sum of electronic and thermal Energies -1768.606293 Eh
Sum of electronic and thermal Enthalpies -1768.605349 Eh
Sum of electronic and thermal Free Energies -1768.683376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0194 -2.7917 0.5081 4.9201

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3026 -147.9992 -155.5063 -5.4886 1.0785 0.8969

Report data Creative Commons License
This HTML file Creative Commons License