GENERAL INFO

Title: 000063775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 Cl 2 N 5 O 2
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: -2075.68791184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7850 0.7330 1.2581 3.1427

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0964 -171.3710 -184.5625 -18.0496 -1.3269 -3.1376

JOB |

Energies

Energy Value Units
SCF Done: -2075.68781595 Eh
Zero-point correction 0.309389 Eh
Thermal correction to Energy 0.334405 Eh
Thermal correction to Enthalpy 0.335349 Eh
Thermal correction to Gibbs Free Energy 0.250142 Eh
Sum of electronic and zero-point Energies -2075.378427 Eh
Sum of electronic and thermal Energies -2075.353411 Eh
Sum of electronic and thermal Enthalpies -2075.352467 Eh
Sum of electronic and thermal Free Energies -2075.437674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6334 1.4440 -0.9267 3.1430

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2019 -170.5084 -181.0806 18.6651 3.8988 7.2612

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