GENERAL INFO

Title: 000060796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Cl 1 N 6
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: -1404.68656054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5429 -1.3690 -0.4830 2.1185

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4034 -162.0363 -119.4108 12.3801 -16.5765 -1.1332

JOB |

Energies

Energy Value Units
SCF Done: -1404.68660508 Eh
Zero-point correction 0.266206 Eh
Thermal correction to Energy 0.285284 Eh
Thermal correction to Enthalpy 0.286229 Eh
Thermal correction to Gibbs Free Energy 0.215105 Eh
Sum of electronic and zero-point Energies -1404.420399 Eh
Sum of electronic and thermal Energies -1404.401321 Eh
Sum of electronic and thermal Enthalpies -1404.400376 Eh
Sum of electronic and thermal Free Energies -1404.471500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3403 1.5553 0.5184 2.1175

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2406 -165.2601 -119.7184 -13.3852 16.6674 -0.0056

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