GENERAL INFO

Title: 000057670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 Cl 1 N 3 O 3
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: -1697.43806786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6947 5.8991 0.8023 5.9938

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9709 -171.5973 -181.7161 -11.9735 -3.2355 -0.3835

JOB |

Energies

Energy Value Units
SCF Done: -1697.43806102 Eh
Zero-point correction 0.352381 Eh
Thermal correction to Energy 0.378523 Eh
Thermal correction to Enthalpy 0.379468 Eh
Thermal correction to Gibbs Free Energy 0.291050 Eh
Sum of electronic and zero-point Energies -1697.085680 Eh
Sum of electronic and thermal Energies -1697.059538 Eh
Sum of electronic and thermal Enthalpies -1697.058593 Eh
Sum of electronic and thermal Free Energies -1697.147011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5489 -5.9372 0.6115 5.9938

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9787 -172.9073 -181.6991 -9.3224 2.4670 0.8517

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