GENERAL INFO

Title: 000005042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1602.01487664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8963 4.0820 0.0370 4.1794

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2831 -156.1905 -154.3946 -15.7811 10.1012 -20.6535

JOB |

Energies

Energy Value Units
SCF Done: -1602.01489727 Eh
Zero-point correction 0.303369 Eh
Thermal correction to Energy 0.326107 Eh
Thermal correction to Enthalpy 0.327052 Eh
Thermal correction to Gibbs Free Energy 0.246890 Eh
Sum of electronic and zero-point Energies -1601.711529 Eh
Sum of electronic and thermal Energies -1601.688790 Eh
Sum of electronic and thermal Enthalpies -1601.687846 Eh
Sum of electronic and thermal Free Energies -1601.768008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2637 3.9643 -0.3943 4.1795

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4838 -149.4351 -158.0021 14.9712 6.9152 21.1463

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