GENERAL INFO

Title: 000252915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12ClN5
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: -1349.42099826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9462 0.1983 0.2805 2.9661

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6322 -124.4231 -130.1138 6.9347 3.0270 2.6483

JOB |

Energies

Energy Value Units
SCF Done: -1349.42100619 Eh
Zero-point correction 0.248705 Eh
Thermal correction to Energy 0.266412 Eh
Thermal correction to Enthalpy 0.267356 Eh
Thermal correction to Gibbs Free Energy 0.200203 Eh
Sum of electronic and zero-point Energies -1349.172301 Eh
Sum of electronic and thermal Energies -1349.154595 Eh
Sum of electronic and thermal Enthalpies -1349.153650 Eh
Sum of electronic and thermal Free Energies -1349.220803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9498 0.3112 -0.0017 2.9662

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3739 -123.4429 -131.1216 7.2949 0.0453 -0.0413

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