GENERAL INFO

Title: 000033988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1855.98079534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2673 -4.8905 -2.5291 10.7795

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5460 -147.1796 -147.9115 -13.6463 9.6822 -0.5118

JOB |

Energies

Energy Value Units
SCF Done: -1855.98080146 Eh
Zero-point correction 0.281126 Eh
Thermal correction to Energy 0.303576 Eh
Thermal correction to Enthalpy 0.304520 Eh
Thermal correction to Gibbs Free Energy 0.223872 Eh
Sum of electronic and zero-point Energies -1855.699676 Eh
Sum of electronic and thermal Energies -1855.677226 Eh
Sum of electronic and thermal Enthalpies -1855.676282 Eh
Sum of electronic and thermal Free Energies -1855.756929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1726 4.7791 3.0373 10.7796

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0204 -147.3834 -148.3190 16.6292 -6.5941 -0.9857

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