GENERAL INFO

Title: 000212745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H21ClN2O3
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: -1644.58847516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7828 1.4260 -0.2979 1.6538

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2752 -182.3188 -163.3308 -6.3917 -2.1055 9.7887

JOB |

Energies

Energy Value Units
SCF Done: -1644.58836929 Eh
Zero-point correction 0.384075 Eh
Thermal correction to Energy 0.407355 Eh
Thermal correction to Enthalpy 0.408299 Eh
Thermal correction to Gibbs Free Energy 0.330923 Eh
Sum of electronic and zero-point Energies -1644.204294 Eh
Sum of electronic and thermal Energies -1644.181014 Eh
Sum of electronic and thermal Enthalpies -1644.180070 Eh
Sum of electronic and thermal Free Energies -1644.257446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0363 -0.9777 -0.8400 1.6539

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6958 -168.7595 -174.0673 -9.0480 -3.9502 -12.8816

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