GENERAL INFO

Title: 000160273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 Cl 2 N 2 O 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: -1917.98173224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1101 7.2917 0.4338 7.6032

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7403 -181.7901 -164.9102 -2.5782 -6.0129 2.4624

JOB |

Energies

Energy Value Units
SCF Done: -1917.98166513 Eh
Zero-point correction 0.407823 Eh
Thermal correction to Energy 0.431443 Eh
Thermal correction to Enthalpy 0.432387 Eh
Thermal correction to Gibbs Free Energy 0.352352 Eh
Sum of electronic and zero-point Energies -1917.573842 Eh
Sum of electronic and thermal Energies -1917.550222 Eh
Sum of electronic and thermal Enthalpies -1917.549278 Eh
Sum of electronic and thermal Free Energies -1917.629313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4012 4.0442 0.6828 7.6024

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8913 -171.9309 -164.5224 9.0776 -5.9333 -2.6522

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