GENERAL INFO

Title: 000170359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 Cl 1 N 3 O 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: -1661.79139126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0677 3.1401 -0.1559 3.3204

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.2866 -157.1254 -172.2434 -7.7385 -0.2650 -0.2609

JOB |

Energies

Energy Value Units
SCF Done: -1661.79132126 Eh
Zero-point correction 0.396793 Eh
Thermal correction to Energy 0.419809 Eh
Thermal correction to Enthalpy 0.420753 Eh
Thermal correction to Gibbs Free Energy 0.342553 Eh
Sum of electronic and zero-point Energies -1661.394529 Eh
Sum of electronic and thermal Energies -1661.371512 Eh
Sum of electronic and thermal Enthalpies -1661.370568 Eh
Sum of electronic and thermal Free Energies -1661.448768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1262 -3.0905 0.4569 3.3209

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3577 -157.3987 -172.0718 8.1567 -0.7415 -1.5913

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