GENERAL INFO

Title: 000259248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8Cl3NO2
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: -2160.55172748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1389 4.6456 0.0048 5.6067

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7755 -155.0218 -142.2690 -2.5048 0.0031 -0.0164

JOB |

Energies

Energy Value Units
SCF Done: -2160.55169685 Eh
Zero-point correction 0.190668 Eh
Thermal correction to Energy 0.208534 Eh
Thermal correction to Enthalpy 0.209478 Eh
Thermal correction to Gibbs Free Energy 0.143275 Eh
Sum of electronic and zero-point Energies -2160.361029 Eh
Sum of electronic and thermal Energies -2160.343163 Eh
Sum of electronic and thermal Enthalpies -2160.342219 Eh
Sum of electronic and thermal Free Energies -2160.408422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5055 4.3758 0.0002 5.6068

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1410 -157.6904 -142.2693 -1.2432 0.0035 0.0004

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