GENERAL INFO

Title: 000226610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H29ClN2O
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: -1537.09168102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6202 -0.4114 0.0909 0.7498

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8892 -161.1200 -165.2251 -3.2768 12.4988 4.7389

JOB |

Energies

Energy Value Units
SCF Done: -1537.09160729 Eh
Zero-point correction 0.467615 Eh
Thermal correction to Energy 0.495064 Eh
Thermal correction to Enthalpy 0.496008 Eh
Thermal correction to Gibbs Free Energy 0.406844 Eh
Sum of electronic and zero-point Energies -1536.623992 Eh
Sum of electronic and thermal Energies -1536.596543 Eh
Sum of electronic and thermal Enthalpies -1536.595599 Eh
Sum of electronic and thermal Free Energies -1536.684763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6650 -0.3457 0.0011 0.7495

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7684 -161.9422 -162.8135 4.1807 11.9054 -3.6508

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