GENERAL INFO

Title: 000289037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12ClN3O3
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: -1427.41058849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6276 8.5729 -1.7052 9.4637

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7992 -146.8694 -136.5515 -9.3160 8.2848 2.2423

JOB |

Energies

Energy Value Units
SCF Done: -1427.41065122 Eh
Zero-point correction 0.247323 Eh
Thermal correction to Energy 0.266165 Eh
Thermal correction to Enthalpy 0.267109 Eh
Thermal correction to Gibbs Free Energy 0.199385 Eh
Sum of electronic and zero-point Energies -1427.163328 Eh
Sum of electronic and thermal Energies -1427.144486 Eh
Sum of electronic and thermal Enthalpies -1427.143542 Eh
Sum of electronic and thermal Free Energies -1427.211266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5137 9.3399 -0.2094 9.4641

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6356 -138.9340 -138.1952 -15.6923 5.3770 0.7740

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