GENERAL INFO

Title: 000254359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H7Cl2N3
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: -1620.99392933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0765 -2.4582 0.0003 2.6836

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0280 -114.6009 -126.3438 -5.7148 0.0007 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1620.99393949 Eh
Zero-point correction 0.176559 Eh
Thermal correction to Energy 0.190599 Eh
Thermal correction to Enthalpy 0.191544 Eh
Thermal correction to Gibbs Free Energy 0.134961 Eh
Sum of electronic and zero-point Energies -1620.817381 Eh
Sum of electronic and thermal Energies -1620.803340 Eh
Sum of electronic and thermal Enthalpies -1620.802396 Eh
Sum of electronic and thermal Free Energies -1620.858979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0954 -2.4498 0.0003 2.6836

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0120 -113.7039 -126.3439 -4.3186 0.0005 -0.0015

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