GENERAL INFO

Title: 000152713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 Cl 1 N 2 O 5
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: -1793.72202019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1620 -3.3376 1.2354 3.5626

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6770 -177.9234 -195.2770 3.6719 -22.8715 1.6435

JOB |

Energies

Energy Value Units
SCF Done: -1793.72199775 Eh
Zero-point correction 0.368991 Eh
Thermal correction to Energy 0.395978 Eh
Thermal correction to Enthalpy 0.396923 Eh
Thermal correction to Gibbs Free Energy 0.306526 Eh
Sum of electronic and zero-point Energies -1793.353007 Eh
Sum of electronic and thermal Energies -1793.326019 Eh
Sum of electronic and thermal Enthalpies -1793.325075 Eh
Sum of electronic and thermal Free Energies -1793.415472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0573 3.5430 0.3726 3.5630

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3555 -179.9320 -195.2743 8.9182 18.9747 -6.2568

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