GENERAL INFO

Title: 000042271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 Cl 2 N 1 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: -1932.12231299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2684 -2.9643 -0.9880 5.2899

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1529 -155.4232 -163.5657 -19.3735 -2.0405 -3.8553

JOB |

Energies

Energy Value Units
SCF Done: -1932.12229369 Eh
Zero-point correction 0.292962 Eh
Thermal correction to Energy 0.316173 Eh
Thermal correction to Enthalpy 0.317118 Eh
Thermal correction to Gibbs Free Energy 0.238043 Eh
Sum of electronic and zero-point Energies -1931.829332 Eh
Sum of electronic and thermal Energies -1931.806120 Eh
Sum of electronic and thermal Enthalpies -1931.805176 Eh
Sum of electronic and thermal Free Energies -1931.884251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8034 -2.1893 0.3548 5.2907

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7772 -166.1654 -159.2227 -16.1946 7.4209 -2.9177

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