GENERAL INFO

Title: 000286810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H24ClNO3
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: -1629.72959327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2175 -3.0929 0.6205 4.5059

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3821 -166.9598 -177.7573 7.8079 -3.3037 2.5208

JOB |

Energies

Energy Value Units
SCF Done: -1629.72953137 Eh
Zero-point correction 0.415854 Eh
Thermal correction to Energy 0.442831 Eh
Thermal correction to Enthalpy 0.443775 Eh
Thermal correction to Gibbs Free Energy 0.352681 Eh
Sum of electronic and zero-point Energies -1629.313678 Eh
Sum of electronic and thermal Energies -1629.286701 Eh
Sum of electronic and thermal Enthalpies -1629.285756 Eh
Sum of electronic and thermal Free Energies -1629.376850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3483 -2.9330 -0.6993 4.5059

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4056 -167.8193 -178.3735 -5.7909 -2.2250 -2.6276

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