GENERAL INFO

Title: 000033705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 10 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: -3154.87110338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8515 3.6782 0.5200 4.6830

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0046 -182.5615 -187.0618 -4.0288 -10.5660 -0.2425

JOB |

Energies

Energy Value Units
SCF Done: -3154.87112169 Eh
Zero-point correction 0.234491 Eh
Thermal correction to Energy 0.258054 Eh
Thermal correction to Enthalpy 0.258999 Eh
Thermal correction to Gibbs Free Energy 0.176546 Eh
Sum of electronic and zero-point Energies -3154.636631 Eh
Sum of electronic and thermal Energies -3154.613067 Eh
Sum of electronic and thermal Enthalpies -3154.612123 Eh
Sum of electronic and thermal Free Energies -3154.694576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7872 3.6651 -0.8532 4.6829

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.3201 -180.9046 -186.9574 3.2323 -10.8785 -0.6264

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