GENERAL INFO

Title: 000224547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H33ClN2
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: -1464.32001314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5303 -1.4997 -2.8295 4.7663

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8446 -159.2869 -164.5023 -6.2729 -9.5428 -0.5480

JOB |

Energies

Energy Value Units
SCF Done: -1464.32005086 Eh
Zero-point correction 0.506863 Eh
Thermal correction to Energy 0.535745 Eh
Thermal correction to Enthalpy 0.536689 Eh
Thermal correction to Gibbs Free Energy 0.442042 Eh
Sum of electronic and zero-point Energies -1463.813188 Eh
Sum of electronic and thermal Energies -1463.784306 Eh
Sum of electronic and thermal Enthalpies -1463.783362 Eh
Sum of electronic and thermal Free Energies -1463.878008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6845 2.3861 1.8551 4.7656

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1260 -160.0344 -162.1493 8.4210 6.5968 -1.0823

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