GENERAL INFO

Title: 000248244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H31Cl2NO2
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: -2018.72984927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4326 6.8582 0.8609 7.0589

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8894 -187.0167 -195.7103 -6.0086 2.3223 1.3922

JOB |

Energies

Energy Value Units
SCF Done: -2018.72977671 Eh
Zero-point correction 0.494442 Eh
Thermal correction to Energy 0.522559 Eh
Thermal correction to Enthalpy 0.523503 Eh
Thermal correction to Gibbs Free Energy 0.432685 Eh
Sum of electronic and zero-point Energies -2018.235334 Eh
Sum of electronic and thermal Energies -2018.207217 Eh
Sum of electronic and thermal Enthalpies -2018.206273 Eh
Sum of electronic and thermal Free Energies -2018.297092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9930 6.7538 0.5051 7.0599

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.5209 -184.7575 -195.6663 -9.8598 2.3245 0.7544

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