GENERAL INFO

Title: 000280636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16ClN5
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: -1427.93255978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2898 1.0252 1.7707 2.0665

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1209 -140.3207 -142.0006 -6.3305 6.3729 -1.2247

JOB |

Energies

Energy Value Units
SCF Done: -1427.93257572 Eh
Zero-point correction 0.303009 Eh
Thermal correction to Energy 0.324912 Eh
Thermal correction to Enthalpy 0.325856 Eh
Thermal correction to Gibbs Free Energy 0.250433 Eh
Sum of electronic and zero-point Energies -1427.629567 Eh
Sum of electronic and thermal Energies -1427.607664 Eh
Sum of electronic and thermal Enthalpies -1427.606720 Eh
Sum of electronic and thermal Free Energies -1427.682142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3260 0.8343 1.8628 2.0669

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8889 -141.5553 -142.1213 -3.3357 3.5512 0.1892

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