GENERAL INFO

Title: 000016342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1845.19132031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5172 1.0489 -3.0253 4.0729

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3581 -156.7448 -164.8745 -5.6021 -1.2571 0.8550

JOB |

Energies

Energy Value Units
SCF Done: -1845.19135405 Eh
Zero-point correction 0.443080 Eh
Thermal correction to Energy 0.469697 Eh
Thermal correction to Enthalpy 0.470641 Eh
Thermal correction to Gibbs Free Energy 0.378313 Eh
Sum of electronic and zero-point Energies -1844.748274 Eh
Sum of electronic and thermal Energies -1844.721657 Eh
Sum of electronic and thermal Enthalpies -1844.720713 Eh
Sum of electronic and thermal Free Energies -1844.813041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6799 2.2003 2.1374 4.0733

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7703 -157.7902 -161.8812 3.9197 -4.0937 -3.1945

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