GENERAL INFO

Title: 000075215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -1766.69261593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0018 2.2180 2.2180

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9956 -155.5239 -148.8681 4.6125 0.0056 -0.0077

JOB |

Energies

Energy Value Units
SCF Done: -1766.69260381 Eh
Zero-point correction 0.387599 Eh
Thermal correction to Energy 0.411531 Eh
Thermal correction to Enthalpy 0.412475 Eh
Thermal correction to Gibbs Free Energy 0.327295 Eh
Sum of electronic and zero-point Energies -1766.305004 Eh
Sum of electronic and thermal Energies -1766.281073 Eh
Sum of electronic and thermal Enthalpies -1766.280128 Eh
Sum of electronic and thermal Free Energies -1766.365309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 2.2178 -0.0002 2.2178

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3038 -147.1820 -155.2130 0.0019 -4.3431 0.0017

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