GENERAL INFO

Title: 000054897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 Cl 2 N 3 O 1
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: -1972.07975907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2988 4.1061 -3.2616 5.7256

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8661 -171.8811 -177.2853 -22.8208 0.7148 -1.1906

JOB |

Energies

Energy Value Units
SCF Done: -1972.07979061 Eh
Zero-point correction 0.396041 Eh
Thermal correction to Energy 0.422896 Eh
Thermal correction to Enthalpy 0.423840 Eh
Thermal correction to Gibbs Free Energy 0.334914 Eh
Sum of electronic and zero-point Energies -1971.683750 Eh
Sum of electronic and thermal Energies -1971.656895 Eh
Sum of electronic and thermal Enthalpies -1971.655951 Eh
Sum of electronic and thermal Free Energies -1971.744876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5484 4.6621 3.2792 5.7262

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.2344 -150.7581 -177.6160 6.0253 -0.1283 1.0276

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