GENERAL INFO

Title: 000002789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2314
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: -1336.31725467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3800 -4.6623 -1.0548 4.7952

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9609 -154.7418 -120.8044 -10.2736 -1.2290 6.3596

JOB |

Energies

Energy Value Units
SCF Done: -1336.31729449 Eh
Zero-point correction 0.254764 Eh
Thermal correction to Energy 0.272586 Eh
Thermal correction to Enthalpy 0.273531 Eh
Thermal correction to Gibbs Free Energy 0.208126 Eh
Sum of electronic and zero-point Energies -1336.062530 Eh
Sum of electronic and thermal Energies -1336.044708 Eh
Sum of electronic and thermal Enthalpies -1336.043764 Eh
Sum of electronic and thermal Free Energies -1336.109169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0903 4.4899 1.6825 4.7956

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5694 -155.4645 -119.5672 14.2517 2.3562 1.4922

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