GENERAL INFO

Title: 000291127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16ClN3O3
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: -1544.02500659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4864 2.0075 -1.3157 2.8232

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8336 -165.8287 -150.7869 -20.4307 15.5312 5.1676

JOB |

Energies

Energy Value Units
SCF Done: -1544.02494853 Eh
Zero-point correction 0.307624 Eh
Thermal correction to Energy 0.330102 Eh
Thermal correction to Enthalpy 0.331046 Eh
Thermal correction to Gibbs Free Energy 0.253079 Eh
Sum of electronic and zero-point Energies -1543.717324 Eh
Sum of electronic and thermal Energies -1543.694847 Eh
Sum of electronic and thermal Enthalpies -1543.693902 Eh
Sum of electronic and thermal Free Energies -1543.771870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5370 2.1480 -0.9972 2.8232

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8277 -166.4584 -150.4433 -24.5970 11.3653 3.1576

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