GENERAL INFO

Title: 000089525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 Cl 1 N 4 O 2
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: -1641.94343422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8406 -0.0851 0.4301 5.8570

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.8474 -175.4176 -164.2882 6.7846 -9.4012 2.0523

JOB |

Energies

Energy Value Units
SCF Done: -1641.94329109 Eh
Zero-point correction 0.407075 Eh
Thermal correction to Energy 0.432615 Eh
Thermal correction to Enthalpy 0.433560 Eh
Thermal correction to Gibbs Free Energy 0.347488 Eh
Sum of electronic and zero-point Energies -1641.536216 Eh
Sum of electronic and thermal Energies -1641.510676 Eh
Sum of electronic and thermal Enthalpies -1641.509732 Eh
Sum of electronic and thermal Free Energies -1641.595804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8260 -0.2279 0.5553 5.8569

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.8710 -173.7679 -165.2104 3.8757 -10.2475 3.6511

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