GENERAL INFO

Title: 000063231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 Cl 1 N 2 O 1
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: -1300.43973777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7232 2.8326 -0.0118 4.6783

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5167 -136.8969 -123.5862 -5.9914 -0.5140 0.4379

JOB |

Energies

Energy Value Units
SCF Done: -1300.43974332 Eh
Zero-point correction 0.275946 Eh
Thermal correction to Energy 0.294336 Eh
Thermal correction to Enthalpy 0.295280 Eh
Thermal correction to Gibbs Free Energy 0.228665 Eh
Sum of electronic and zero-point Energies -1300.163798 Eh
Sum of electronic and thermal Energies -1300.145407 Eh
Sum of electronic and thermal Enthalpies -1300.144463 Eh
Sum of electronic and thermal Free Energies -1300.211078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9079 2.5304 0.4590 4.6782

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3910 -134.9863 -124.1148 6.3354 0.7101 -2.5452

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