GENERAL INFO

Title: 000247805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151003
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: -1698.46756378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1993 -3.1733 -2.1600 3.8439

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8734 -125.5962 -131.1829 -0.5494 -0.0645 -3.1394

JOB |

Energies

Energy Value Units
SCF Done: -1698.46753589 Eh
Zero-point correction 0.220936 Eh
Thermal correction to Energy 0.239301 Eh
Thermal correction to Enthalpy 0.240245 Eh
Thermal correction to Gibbs Free Energy 0.171241 Eh
Sum of electronic and zero-point Energies -1698.246600 Eh
Sum of electronic and thermal Energies -1698.228235 Eh
Sum of electronic and thermal Enthalpies -1698.227291 Eh
Sum of electronic and thermal Free Energies -1698.296295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2443 3.0348 2.3465 3.8439

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1825 -125.9040 -132.0522 1.7765 1.9755 -3.3736

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