GENERAL INFO

Title: 000277480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14ClN3
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: -1241.24154831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4492 -1.8761 -1.1746 8.7343

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9011 -125.8909 -128.0439 3.8768 2.2971 2.2838

JOB |

Energies

Energy Value Units
SCF Done: -1241.24159899 Eh
Zero-point correction 0.259326 Eh
Thermal correction to Energy 0.278112 Eh
Thermal correction to Enthalpy 0.279056 Eh
Thermal correction to Gibbs Free Energy 0.210287 Eh
Sum of electronic and zero-point Energies -1240.982273 Eh
Sum of electronic and thermal Energies -1240.963487 Eh
Sum of electronic and thermal Enthalpies -1240.962543 Eh
Sum of electronic and thermal Free Energies -1241.031312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3674 -2.5046 0.0131 8.7342

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8676 -123.9813 -129.4923 -6.6406 0.0755 0.0552

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