GENERAL INFO

Title: 000298455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8ClN3
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: -1047.35827162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7771 0.3644 1.5485 3.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7717 -96.6648 -85.2014 -0.4276 -5.0676 -0.9666

JOB |

Energies

Energy Value Units
SCF Done: -1047.35828152 Eh
Zero-point correction 0.164720 Eh
Thermal correction to Energy 0.177071 Eh
Thermal correction to Enthalpy 0.178016 Eh
Thermal correction to Gibbs Free Energy 0.123767 Eh
Sum of electronic and zero-point Energies -1047.193561 Eh
Sum of electronic and thermal Energies -1047.181210 Eh
Sum of electronic and thermal Enthalpies -1047.180266 Eh
Sum of electronic and thermal Free Energies -1047.234514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7613 -1.5628 0.4192 3.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1747 -84.9779 -96.7461 5.9488 -0.7280 0.6121

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