GENERAL INFO

Title: 000035202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 8 Cl 5 N 3
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: -3077.59561637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2005 -2.1878 -0.1956 2.2057

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8443 -174.7914 -175.2551 -0.4808 -0.0538 0.1119

JOB |

Energies

Energy Value Units
SCF Done: -3077.59558419 Eh
Zero-point correction 0.200661 Eh
Thermal correction to Energy 0.222182 Eh
Thermal correction to Enthalpy 0.223127 Eh
Thermal correction to Gibbs Free Energy 0.144620 Eh
Sum of electronic and zero-point Energies -3077.394923 Eh
Sum of electronic and thermal Energies -3077.373402 Eh
Sum of electronic and thermal Enthalpies -3077.372458 Eh
Sum of electronic and thermal Free Energies -3077.450964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2227 -2.1944 -0.0090 2.2057

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8476 -173.2698 -175.2712 0.3687 0.0017 -0.1557

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