GENERAL INFO

Title: 000110122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1698.76923836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7368 0.9777 1.1408 7.8813

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4073 -98.1977 -117.7905 5.5540 -3.2640 -0.6459

JOB |

Energies

Energy Value Units
SCF Done: -1698.76928782 Eh
Zero-point correction 0.231288 Eh
Thermal correction to Energy 0.250623 Eh
Thermal correction to Enthalpy 0.251567 Eh
Thermal correction to Gibbs Free Energy 0.181049 Eh
Sum of electronic and zero-point Energies -1698.538000 Eh
Sum of electronic and thermal Energies -1698.518665 Eh
Sum of electronic and thermal Enthalpies -1698.517721 Eh
Sum of electronic and thermal Free Energies -1698.588239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9577 0.3058 0.6382 7.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9692 -98.9861 -118.0823 6.6585 -1.1141 0.3464

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