GENERAL INFO

Title: 000158748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 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: -1777.50003411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1582 -0.5753 0.5178 0.7900

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8099 -130.8304 -131.9452 12.5053 -9.9482 -7.0254

JOB |

Energies

Energy Value Units
SCF Done: -1777.50005976 Eh
Zero-point correction 0.225500 Eh
Thermal correction to Energy 0.244995 Eh
Thermal correction to Enthalpy 0.245939 Eh
Thermal correction to Gibbs Free Energy 0.173737 Eh
Sum of electronic and zero-point Energies -1777.274560 Eh
Sum of electronic and thermal Energies -1777.255065 Eh
Sum of electronic and thermal Enthalpies -1777.254121 Eh
Sum of electronic and thermal Free Energies -1777.326322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1544 -0.7749 -0.0108 0.7902

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9320 -124.3811 -138.4120 -16.6995 -0.0176 -0.0732

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