GENERAL INFO

Title: 000260308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H25ClN2O2
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: -1609.82017954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2531 1.2189 -2.5756 2.8607

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5469 -180.0917 -160.6353 -2.2202 -10.8935 1.3266

JOB |

Energies

Energy Value Units
SCF Done: -1609.82007911 Eh
Zero-point correction 0.430717 Eh
Thermal correction to Energy 0.455808 Eh
Thermal correction to Enthalpy 0.456752 Eh
Thermal correction to Gibbs Free Energy 0.371503 Eh
Sum of electronic and zero-point Energies -1609.389362 Eh
Sum of electronic and thermal Energies -1609.364271 Eh
Sum of electronic and thermal Enthalpies -1609.363327 Eh
Sum of electronic and thermal Free Energies -1609.448576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2761 2.6934 0.9217 2.8601

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8613 -170.6290 -170.1295 -6.0040 -8.7110 9.7217

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