GENERAL INFO

Title: 000215676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H27ClN2
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: -1422.65987547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3776 2.1604 1.5568 2.6895

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3318 -169.0661 -147.1651 -7.3320 -3.8403 -6.3893

JOB |

Energies

Energy Value Units
SCF Done: -1422.65974282 Eh
Zero-point correction 0.440370 Eh
Thermal correction to Energy 0.462585 Eh
Thermal correction to Enthalpy 0.463530 Eh
Thermal correction to Gibbs Free Energy 0.387132 Eh
Sum of electronic and zero-point Energies -1422.219372 Eh
Sum of electronic and thermal Energies -1422.197157 Eh
Sum of electronic and thermal Enthalpies -1422.196213 Eh
Sum of electronic and thermal Free Energies -1422.272611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4689 -2.3625 -1.1954 2.6889

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5299 -161.8065 -145.9426 11.0382 4.0456 -1.4683

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