GENERAL INFO

Title: 000002873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 Cl 1 N 3 O 4
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: -1773.82651932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9465 -0.7238 -3.3326 5.2158

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3433 -170.4245 -181.0447 10.0655 -6.0331 -13.5360

JOB |

Energies

Energy Value Units
SCF Done: -1773.82652169 Eh
Zero-point correction 0.381376 Eh
Thermal correction to Energy 0.408701 Eh
Thermal correction to Enthalpy 0.409645 Eh
Thermal correction to Gibbs Free Energy 0.316681 Eh
Sum of electronic and zero-point Energies -1773.445145 Eh
Sum of electronic and thermal Energies -1773.417821 Eh
Sum of electronic and thermal Enthalpies -1773.416877 Eh
Sum of electronic and thermal Free Energies -1773.509841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6077 0.4312 -3.7431 5.2165

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7426 -167.9394 -182.5613 9.4646 5.7025 12.5313

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