GENERAL INFO

Title: 000199065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1252.47568174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4261 0.7008 -0.5739 4.5179

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1288 -114.0725 -116.9778 -1.5982 1.4078 -6.4221

JOB |

Energies

Energy Value Units
SCF Done: -1252.47565953 Eh
Zero-point correction 0.240004 Eh
Thermal correction to Energy 0.258441 Eh
Thermal correction to Enthalpy 0.259385 Eh
Thermal correction to Gibbs Free Energy 0.191253 Eh
Sum of electronic and zero-point Energies -1252.235656 Eh
Sum of electronic and thermal Energies -1252.217219 Eh
Sum of electronic and thermal Enthalpies -1252.216275 Eh
Sum of electronic and thermal Free Energies -1252.284406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4340 0.8685 0.0062 4.5183

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1740 -108.9794 -122.1088 -2.3301 -0.0582 0.0795

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