GENERAL INFO

Title: 000003715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 Cl 1 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: -1547.87783950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2389 -3.3356 -0.3619 3.3637

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3494 -146.3489 -151.2377 2.4065 -3.6976 3.0393

JOB |

Energies

Energy Value Units
SCF Done: -1547.87779054 Eh
Zero-point correction 0.306191 Eh
Thermal correction to Energy 0.329434 Eh
Thermal correction to Enthalpy 0.330379 Eh
Thermal correction to Gibbs Free Energy 0.250409 Eh
Sum of electronic and zero-point Energies -1547.571600 Eh
Sum of electronic and thermal Energies -1547.548356 Eh
Sum of electronic and thermal Enthalpies -1547.547412 Eh
Sum of electronic and thermal Free Energies -1547.627381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0597 3.3627 0.0794 3.3642

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0601 -145.6867 -151.3290 -0.9085 4.1529 1.8770

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