GENERAL INFO

Title: 000017261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1933.98781315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0178 4.1165 -1.8097 6.7378

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6863 -171.3516 -166.0245 -17.5167 -8.0738 4.8581

JOB |

Energies

Energy Value Units
SCF Done: -1933.98778596 Eh
Zero-point correction 0.390260 Eh
Thermal correction to Energy 0.416366 Eh
Thermal correction to Enthalpy 0.417310 Eh
Thermal correction to Gibbs Free Energy 0.330052 Eh
Sum of electronic and zero-point Energies -1933.597526 Eh
Sum of electronic and thermal Energies -1933.571420 Eh
Sum of electronic and thermal Enthalpies -1933.570476 Eh
Sum of electronic and thermal Free Energies -1933.657734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3995 2.0751 0.3582 6.7371

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6108 -168.6098 -157.8111 2.3996 -11.8522 -5.9267

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