GENERAL INFO

Title: 000025784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Cl 3 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: -2064.57428963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9834 1.2523 0.0004 4.1756

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1781 -123.7303 -136.1595 0.8434 0.0007 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -2064.57426336 Eh
Zero-point correction 0.192690 Eh
Thermal correction to Energy 0.209930 Eh
Thermal correction to Enthalpy 0.210874 Eh
Thermal correction to Gibbs Free Energy 0.144724 Eh
Sum of electronic and zero-point Energies -2064.381574 Eh
Sum of electronic and thermal Energies -2064.364334 Eh
Sum of electronic and thermal Enthalpies -2064.363390 Eh
Sum of electronic and thermal Free Energies -2064.429539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0059 1.1782 0.0004 4.1756

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3101 -124.2793 -136.1591 0.9796 0.0003 0.0007

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