GENERAL INFO

Title: 000076649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 8 Cl 5 N 3 O 1
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: -3114.67710019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4903 0.4282 0.0359 1.5510

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.1483 -172.9051 -171.5164 -19.8768 0.1948 0.6326

JOB |

Energies

Energy Value Units
SCF Done: -3114.67709991 Eh
Zero-point correction 0.199468 Eh
Thermal correction to Energy 0.221608 Eh
Thermal correction to Enthalpy 0.222552 Eh
Thermal correction to Gibbs Free Energy 0.144091 Eh
Sum of electronic and zero-point Energies -3114.477632 Eh
Sum of electronic and thermal Energies -3114.455492 Eh
Sum of electronic and thermal Enthalpies -3114.454548 Eh
Sum of electronic and thermal Free Energies -3114.533009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4984 -0.3990 -0.0254 1.5508

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0808 -173.2672 -172.1544 19.8056 -4.1921 1.8223

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