GENERAL INFO

Title: 000068774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Cl 2 N 3 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: -1775.80978851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7253 -0.0002 -1.8427 3.2898

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5862 -140.6443 -142.1400 2.1313 -9.5010 -4.5018

JOB |

Energies

Energy Value Units
SCF Done: -1775.80985424 Eh
Zero-point correction 0.257659 Eh
Thermal correction to Energy 0.276884 Eh
Thermal correction to Enthalpy 0.277828 Eh
Thermal correction to Gibbs Free Energy 0.207159 Eh
Sum of electronic and zero-point Energies -1775.552196 Eh
Sum of electronic and thermal Energies -1775.532970 Eh
Sum of electronic and thermal Enthalpies -1775.532026 Eh
Sum of electronic and thermal Free Energies -1775.602695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7588 -1.4175 1.0953 3.2894

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8182 -146.0756 -137.0323 6.0218 -7.3763 -0.2101

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