GENERAL INFO

Title: 000280633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13Cl2N5
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: -1848.06308858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7483 -0.2085 -0.6553 3.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9334 -144.1404 -151.2813 -8.6269 -7.3618 -0.1317

JOB |

Energies

Energy Value Units
SCF Done: -1848.06310636 Eh
Zero-point correction 0.266224 Eh
Thermal correction to Energy 0.287744 Eh
Thermal correction to Enthalpy 0.288688 Eh
Thermal correction to Gibbs Free Energy 0.212820 Eh
Sum of electronic and zero-point Energies -1847.796882 Eh
Sum of electronic and thermal Energies -1847.775362 Eh
Sum of electronic and thermal Enthalpies -1847.774418 Eh
Sum of electronic and thermal Free Energies -1847.850286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8009 0.0919 -0.2545 3.8105

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9312 -145.8509 -151.6388 -3.5851 -9.4975 2.9405

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