GENERAL INFO

Title: 000292106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12ClN3O3
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: -1465.52739234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5170 1.8986 -0.5842 3.2064

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9072 -153.3615 -137.1918 22.3976 -11.0819 3.2854

JOB |

Energies

Energy Value Units
SCF Done: -1465.52747170 Eh
Zero-point correction 0.252200 Eh
Thermal correction to Energy 0.271595 Eh
Thermal correction to Enthalpy 0.272539 Eh
Thermal correction to Gibbs Free Energy 0.202628 Eh
Sum of electronic and zero-point Energies -1465.275272 Eh
Sum of electronic and thermal Energies -1465.255876 Eh
Sum of electronic and thermal Enthalpies -1465.254932 Eh
Sum of electronic and thermal Free Energies -1465.324844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7365 1.5939 -0.5023 3.2065

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9745 -148.1978 -137.0717 27.0164 -10.0687 1.5098

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