GENERAL INFO

Title: 000117888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 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: -1373.14586915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4044 0.7523 -2.2834 3.4002

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6632 -132.2357 -134.8585 -3.8576 4.8803 -5.1753

JOB |

Energies

Energy Value Units
SCF Done: -1373.14581503 Eh
Zero-point correction 0.236711 Eh
Thermal correction to Energy 0.254689 Eh
Thermal correction to Enthalpy 0.255633 Eh
Thermal correction to Gibbs Free Energy 0.188003 Eh
Sum of electronic and zero-point Energies -1372.909105 Eh
Sum of electronic and thermal Energies -1372.891126 Eh
Sum of electronic and thermal Enthalpies -1372.890182 Eh
Sum of electronic and thermal Free Energies -1372.957812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9107 -2.8100 0.1203 3.4002

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2498 -129.7325 -135.7865 -3.4918 0.0537 -5.4026

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