GENERAL INFO

Title: 000020303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 Cl 1 N 3
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: -1513.66209201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0976 0.5393 -3.9128 5.0196

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5849 -159.4719 -174.7977 13.7102 20.2458 -14.2036

JOB |

Energies

Energy Value Units
SCF Done: -1513.66202943 Eh
Zero-point correction 0.416089 Eh
Thermal correction to Energy 0.440683 Eh
Thermal correction to Enthalpy 0.441628 Eh
Thermal correction to Gibbs Free Energy 0.357084 Eh
Sum of electronic and zero-point Energies -1513.245941 Eh
Sum of electronic and thermal Energies -1513.221346 Eh
Sum of electronic and thermal Enthalpies -1513.220402 Eh
Sum of electronic and thermal Free Energies -1513.304945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8556 -0.7213 -4.0642 5.0192

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8309 -156.3645 -172.6858 13.1741 -20.7840 10.8736

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