GENERAL INFO

Title: 000247804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11Cl2N3O
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: -1698.46712877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4021 -3.3658 3.3732 4.9672

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8464 -130.1227 -133.1869 -4.8396 -0.4005 1.1912

JOB |

Energies

Energy Value Units
SCF Done: -1698.46713571 Eh
Zero-point correction 0.221061 Eh
Thermal correction to Energy 0.239366 Eh
Thermal correction to Enthalpy 0.240310 Eh
Thermal correction to Gibbs Free Energy 0.171784 Eh
Sum of electronic and zero-point Energies -1698.246074 Eh
Sum of electronic and thermal Energies -1698.227770 Eh
Sum of electronic and thermal Enthalpies -1698.226826 Eh
Sum of electronic and thermal Free Energies -1698.295352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3527 4.2020 2.2775 4.9673

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9105 -131.0441 -132.6445 -2.5956 3.0180 -1.8605

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