GENERAL INFO

Title: 000090756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 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: -1816.74507341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0849 -0.0478 -1.5449 1.5479

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8827 -161.7097 -136.2846 -6.3945 -3.3448 3.7274

JOB |

Energies

Energy Value Units
SCF Done: -1816.74503619 Eh
Zero-point correction 0.253341 Eh
Thermal correction to Energy 0.273917 Eh
Thermal correction to Enthalpy 0.274861 Eh
Thermal correction to Gibbs Free Energy 0.201351 Eh
Sum of electronic and zero-point Energies -1816.491695 Eh
Sum of electronic and thermal Energies -1816.471119 Eh
Sum of electronic and thermal Enthalpies -1816.470175 Eh
Sum of electronic and thermal Free Energies -1816.543686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0825 -0.2595 -1.5234 1.5475

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6299 -118.4634 -136.8195 -7.3681 0.8770 2.0101

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