GENERAL INFO

Title: 000170490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 17 Cl 1 N 2 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: -1717.35018639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7029 0.7414 2.2866 3.6172

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4775 -167.2145 -173.6862 2.6204 5.0465 3.4380

JOB |

Energies

Energy Value Units
SCF Done: -1717.35019623 Eh
Zero-point correction 0.343798 Eh
Thermal correction to Energy 0.368177 Eh
Thermal correction to Enthalpy 0.369122 Eh
Thermal correction to Gibbs Free Energy 0.287112 Eh
Sum of electronic and zero-point Energies -1717.006398 Eh
Sum of electronic and thermal Energies -1716.982019 Eh
Sum of electronic and thermal Enthalpies -1716.981075 Eh
Sum of electronic and thermal Free Energies -1717.063084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6825 -0.6098 2.3485 3.6171

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0497 -167.4578 -173.3127 2.5135 -5.0991 -3.9928

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