GENERAL INFO

Title: 000259173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22ClNO2
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: -1477.27773586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1828 1.9981 1.6568 5.7964

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8968 -135.6312 -147.2428 -9.7405 12.4741 -1.5666

JOB |

Energies

Energy Value Units
SCF Done: -1477.27774784 Eh
Zero-point correction 0.377132 Eh
Thermal correction to Energy 0.400576 Eh
Thermal correction to Enthalpy 0.401520 Eh
Thermal correction to Gibbs Free Energy 0.323312 Eh
Sum of electronic and zero-point Energies -1476.900616 Eh
Sum of electronic and thermal Energies -1476.877172 Eh
Sum of electronic and thermal Enthalpies -1476.876228 Eh
Sum of electronic and thermal Free Energies -1476.954436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2525 -2.1780 1.1249 5.7964

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9681 -136.7122 -145.4000 -8.5011 -12.3430 3.4363

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