GENERAL INFO

Title: 000044018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 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: -1596.04619451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2220 -1.4610 1.9984 4.8942

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1063 -124.6754 -125.4209 -2.2035 5.5802 -0.0036

JOB |

Energies

Energy Value Units
SCF Done: -1596.04620227 Eh
Zero-point correction 0.335323 Eh
Thermal correction to Energy 0.353438 Eh
Thermal correction to Enthalpy 0.354382 Eh
Thermal correction to Gibbs Free Energy 0.288527 Eh
Sum of electronic and zero-point Energies -1595.710879 Eh
Sum of electronic and thermal Energies -1595.692765 Eh
Sum of electronic and thermal Enthalpies -1595.691821 Eh
Sum of electronic and thermal Free Energies -1595.757676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4961 1.4819 -1.2447 4.8949

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7885 -124.0555 -124.2260 1.3876 -2.5898 -0.7837

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