GENERAL INFO

Title: 000224639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H30ClN3O
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: -1592.36328720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5918 5.5350 0.9431 6.1841

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2622 -187.2320 -164.3598 -5.6554 -14.7339 -4.5965

JOB |

Energies

Energy Value Units
SCF Done: -1592.36318934 Eh
Zero-point correction 0.483000 Eh
Thermal correction to Energy 0.511009 Eh
Thermal correction to Enthalpy 0.511953 Eh
Thermal correction to Gibbs Free Energy 0.422954 Eh
Sum of electronic and zero-point Energies -1591.880189 Eh
Sum of electronic and thermal Energies -1591.852181 Eh
Sum of electronic and thermal Enthalpies -1591.851236 Eh
Sum of electronic and thermal Free Energies -1591.940235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7652 5.5299 0.0672 6.1831

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5532 -188.0569 -163.4713 -7.6065 -13.5066 -0.0790

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