GENERAL INFO

Title: 000019696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 Cl 1 N 4
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: -1256.13762756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9519 3.3514 -0.0540 3.8788

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5078 -120.0337 -128.6866 -11.2185 -0.7186 0.3411

JOB |

Energies

Energy Value Units
SCF Done: -1256.13764789 Eh
Zero-point correction 0.229256 Eh
Thermal correction to Energy 0.245214 Eh
Thermal correction to Enthalpy 0.246158 Eh
Thermal correction to Gibbs Free Energy 0.183511 Eh
Sum of electronic and zero-point Energies -1255.908392 Eh
Sum of electronic and thermal Energies -1255.892434 Eh
Sum of electronic and thermal Enthalpies -1255.891490 Eh
Sum of electronic and thermal Free Energies -1255.954137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2304 -3.1728 -0.0014 3.8783

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0169 -116.3561 -128.7047 11.7765 -0.0670 -0.0052

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