GENERAL INFO

Title: 000286433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8Cl5NO
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: -3005.34691727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9417 -0.7723 -0.1201 6.9856

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1634 -157.8685 -164.1254 -9.4718 0.6467 -1.4792

JOB |

Energies

Energy Value Units
SCF Done: -3005.34691019 Eh
Zero-point correction 0.190913 Eh
Thermal correction to Energy 0.210124 Eh
Thermal correction to Enthalpy 0.211069 Eh
Thermal correction to Gibbs Free Energy 0.140370 Eh
Sum of electronic and zero-point Energies -3005.155997 Eh
Sum of electronic and thermal Energies -3005.136786 Eh
Sum of electronic and thermal Enthalpies -3005.135842 Eh
Sum of electronic and thermal Free Energies -3005.206540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9367 0.8032 -0.1881 6.9856

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4071 -157.1573 -164.2498 -11.7487 -0.5047 1.1356

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