GENERAL INFO

Title: 000292749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11Cl2N3O
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: -1660.45378425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7927 -2.1433 -0.7284 3.5949

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0668 -126.6831 -127.3650 -7.3742 -5.6348 2.8767

JOB |

Energies

Energy Value Units
SCF Done: -1660.45374585 Eh
Zero-point correction 0.218195 Eh
Thermal correction to Energy 0.235722 Eh
Thermal correction to Enthalpy 0.236666 Eh
Thermal correction to Gibbs Free Energy 0.171040 Eh
Sum of electronic and zero-point Energies -1660.235551 Eh
Sum of electronic and thermal Energies -1660.218024 Eh
Sum of electronic and thermal Enthalpies -1660.217080 Eh
Sum of electronic and thermal Free Energies -1660.282706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0330 -1.8895 -0.3919 3.5948

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6952 -123.7446 -126.5710 -7.1491 -6.0222 4.2436

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