GENERAL INFO

Title: 000262922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16ClN3
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: -1280.53714516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6394 -2.8486 -0.0044 9.0969

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6249 -112.4510 -138.5519 -0.1865 0.0570 0.1650

JOB |

Energies

Energy Value Units
SCF Done: -1280.53714578 Eh
Zero-point correction 0.290280 Eh
Thermal correction to Energy 0.309282 Eh
Thermal correction to Enthalpy 0.310226 Eh
Thermal correction to Gibbs Free Energy 0.241062 Eh
Sum of electronic and zero-point Energies -1280.246865 Eh
Sum of electronic and thermal Energies -1280.227864 Eh
Sum of electronic and thermal Enthalpies -1280.226920 Eh
Sum of electronic and thermal Free Energies -1280.296084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6306 -2.8751 0.0010 9.0969

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3242 -112.9018 -138.5531 0.4009 -0.0324 0.0093

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