GENERAL INFO

Title: 000219846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13Cl2N5
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: -1886.15932244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9273 3.3801 -0.0804 4.4721

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9544 -143.6691 -164.4413 15.1850 -0.1811 -0.5846

JOB |

Energies

Energy Value Units
SCF Done: -1886.15931612 Eh
Zero-point correction 0.275262 Eh
Thermal correction to Energy 0.296316 Eh
Thermal correction to Enthalpy 0.297260 Eh
Thermal correction to Gibbs Free Energy 0.222638 Eh
Sum of electronic and zero-point Energies -1885.884054 Eh
Sum of electronic and thermal Energies -1885.863000 Eh
Sum of electronic and thermal Enthalpies -1885.862056 Eh
Sum of electronic and thermal Free Energies -1885.936678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8169 -3.4735 -0.0011 4.4722

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5097 -141.3752 -164.4549 14.8669 0.0452 -0.0611

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