GENERAL INFO

Title: 000215674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25ClN2
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: -1383.42674587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4621 -2.1756 0.6298 2.6959

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0141 -156.0388 -141.7433 10.8759 -8.1498 3.6642

JOB |

Energies

Energy Value Units
SCF Done: -1383.42644870 Eh
Zero-point correction 0.411673 Eh
Thermal correction to Energy 0.431855 Eh
Thermal correction to Enthalpy 0.432799 Eh
Thermal correction to Gibbs Free Energy 0.361912 Eh
Sum of electronic and zero-point Energies -1383.014776 Eh
Sum of electronic and thermal Energies -1382.994594 Eh
Sum of electronic and thermal Enthalpies -1382.993650 Eh
Sum of electronic and thermal Free Energies -1383.064536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9768 1.8051 0.3171 2.6956

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6028 -149.7239 -141.2073 11.2788 6.6419 0.3051

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