GENERAL INFO

Title: 000063466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 Cl 2 N 5 O 3
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: -2150.81349056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0491 0.4436 -0.0721 3.0820

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9891 -179.0361 -183.8552 -9.8498 -3.8022 -3.3345

JOB |

Energies

Energy Value Units
SCF Done: -2150.81350626 Eh
Zero-point correction 0.313723 Eh
Thermal correction to Energy 0.339538 Eh
Thermal correction to Enthalpy 0.340482 Eh
Thermal correction to Gibbs Free Energy 0.254317 Eh
Sum of electronic and zero-point Energies -2150.499783 Eh
Sum of electronic and thermal Energies -2150.473968 Eh
Sum of electronic and thermal Enthalpies -2150.473024 Eh
Sum of electronic and thermal Free Energies -2150.559189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0422 -0.2363 -0.4381 3.0827

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9619 -178.7219 -184.6972 2.6151 9.2107 3.5146

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