GENERAL INFO

Title: 000100764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1366.65763219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7292 3.7390 0.4971 4.1494

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5691 -129.3308 -137.1459 5.6911 0.9167 8.1163

JOB |

Energies

Energy Value Units
SCF Done: -1366.65759713 Eh
Zero-point correction 0.261028 Eh
Thermal correction to Energy 0.279665 Eh
Thermal correction to Enthalpy 0.280609 Eh
Thermal correction to Gibbs Free Energy 0.210737 Eh
Sum of electronic and zero-point Energies -1366.396570 Eh
Sum of electronic and thermal Energies -1366.377932 Eh
Sum of electronic and thermal Enthalpies -1366.376988 Eh
Sum of electronic and thermal Free Energies -1366.446860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2328 -3.3997 -0.8192 4.1490

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3465 -132.9747 -135.5028 -4.6679 -2.9411 8.8042

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