GENERAL INFO

Title: 000272440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14ClN3O2
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: -1505.73971472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2336 1.0462 0.1847 3.4036

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6436 -145.8434 -154.8087 1.4090 -1.8745 1.4693

JOB |

Energies

Energy Value Units
SCF Done: -1505.73971569 Eh
Zero-point correction 0.289544 Eh
Thermal correction to Energy 0.310168 Eh
Thermal correction to Enthalpy 0.311112 Eh
Thermal correction to Gibbs Free Energy 0.237273 Eh
Sum of electronic and zero-point Energies -1505.450172 Eh
Sum of electronic and thermal Energies -1505.429548 Eh
Sum of electronic and thermal Enthalpies -1505.428604 Eh
Sum of electronic and thermal Free Energies -1505.502443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2565 0.9628 0.2289 3.4036

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8311 -145.6177 -154.7636 0.1772 -1.8639 1.4440

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