GENERAL INFO

Title: 000187312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 Cl 2 N 1 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: -2123.70370094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1907 1.9703 4.8083 6.0978

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8800 -190.3606 -180.8118 3.4259 -8.9625 -15.1569

JOB |

Energies

Energy Value Units
SCF Done: -2123.70369376 Eh
Zero-point correction 0.353841 Eh
Thermal correction to Energy 0.382533 Eh
Thermal correction to Enthalpy 0.383477 Eh
Thermal correction to Gibbs Free Energy 0.289287 Eh
Sum of electronic and zero-point Energies -2123.349852 Eh
Sum of electronic and thermal Energies -2123.321161 Eh
Sum of electronic and thermal Enthalpies -2123.320217 Eh
Sum of electronic and thermal Free Energies -2123.414407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5603 2.9679 4.6709 6.0976

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3266 -191.8461 -178.9120 6.3197 -3.5736 -16.3072

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