GENERAL INFO

Title: 000223745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11Cl2N5
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: -1846.89856321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8838 1.8903 -0.1528 2.6730

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5230 -152.8795 -158.3967 -1.3229 -0.4986 -0.3520

JOB |

Energies

Energy Value Units
SCF Done: -1846.89855966 Eh
Zero-point correction 0.248514 Eh
Thermal correction to Energy 0.267618 Eh
Thermal correction to Enthalpy 0.268562 Eh
Thermal correction to Gibbs Free Energy 0.198685 Eh
Sum of electronic and zero-point Energies -1846.650045 Eh
Sum of electronic and thermal Energies -1846.630942 Eh
Sum of electronic and thermal Enthalpies -1846.629998 Eh
Sum of electronic and thermal Free Energies -1846.699875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9888 -1.7853 0.0195 2.6726

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6756 -152.3642 -158.4285 3.3961 0.0421 0.0432

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