GENERAL INFO

Title: 000068679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Cl 1 N 2 O 2
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: -1336.30592587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4463 1.8366 -2.5256 3.1545

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2345 -109.4144 -129.5772 4.0034 4.9112 -2.0726

JOB |

Energies

Energy Value Units
SCF Done: -1336.30593010 Eh
Zero-point correction 0.254236 Eh
Thermal correction to Energy 0.272400 Eh
Thermal correction to Enthalpy 0.273344 Eh
Thermal correction to Gibbs Free Energy 0.205549 Eh
Sum of electronic and zero-point Energies -1336.051694 Eh
Sum of electronic and thermal Energies -1336.033530 Eh
Sum of electronic and thermal Enthalpies -1336.032586 Eh
Sum of electronic and thermal Free Energies -1336.100381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3265 1.8478 2.5358 3.1545

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0794 -109.0755 -128.6406 -4.1693 3.1952 1.9609

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