GENERAL INFO

Title: 000187101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 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: -1563.86842888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6868 -3.2736 0.3519 4.2496

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3074 -138.4291 -150.5273 14.9917 -1.5965 7.6302

JOB |

Energies

Energy Value Units
SCF Done: -1563.86848609 Eh
Zero-point correction 0.293478 Eh
Thermal correction to Energy 0.316304 Eh
Thermal correction to Enthalpy 0.317248 Eh
Thermal correction to Gibbs Free Energy 0.237680 Eh
Sum of electronic and zero-point Energies -1563.575008 Eh
Sum of electronic and thermal Energies -1563.552182 Eh
Sum of electronic and thermal Enthalpies -1563.551238 Eh
Sum of electronic and thermal Free Energies -1563.630807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4728 3.0804 -1.5655 4.2491

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1555 -133.3121 -156.0882 -8.7117 9.4644 -0.1634

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