GENERAL INFO

Title: 000033176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22008
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: -1547.87363482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0642 -2.3405 -0.0064 7.4418

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8108 -146.1472 -155.5430 -12.8161 -3.6367 0.4319

JOB |

Energies

Energy Value Units
SCF Done: -1547.87361311 Eh
Zero-point correction 0.306278 Eh
Thermal correction to Energy 0.329465 Eh
Thermal correction to Enthalpy 0.330409 Eh
Thermal correction to Gibbs Free Energy 0.250866 Eh
Sum of electronic and zero-point Energies -1547.567335 Eh
Sum of electronic and thermal Energies -1547.544148 Eh
Sum of electronic and thermal Enthalpies -1547.543204 Eh
Sum of electronic and thermal Free Energies -1547.622747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4054 0.2932 0.6765 7.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4492 -152.8994 -154.3648 3.2772 -7.7873 -0.8658

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