GENERAL INFO

Title: 000262545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H28Cl2N2
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: -1769.10072036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0051 0.8498 -1.3528 1.5976

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7459 -157.0173 -148.4689 0.6258 2.5149 -13.9744

JOB |

Energies

Energy Value Units
SCF Done: -1769.10077825 Eh
Zero-point correction 0.433365 Eh
Thermal correction to Energy 0.457744 Eh
Thermal correction to Enthalpy 0.458688 Eh
Thermal correction to Gibbs Free Energy 0.375316 Eh
Sum of electronic and zero-point Energies -1768.667413 Eh
Sum of electronic and thermal Energies -1768.643034 Eh
Sum of electronic and thermal Enthalpies -1768.642090 Eh
Sum of electronic and thermal Free Energies -1768.725463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0637 -0.9107 1.3108 1.5974

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7273 -155.5725 -149.5133 -1.4215 -1.1645 -14.5475

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