GENERAL INFO

Title: 000088196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 Cl 5
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: -2876.05099603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0394 0.5530 -1.0682 1.2035

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2317 -153.7248 -146.1591 3.5317 3.2558 -1.8778

JOB |

Energies

Energy Value Units
SCF Done: -2876.05100362 Eh
Zero-point correction 0.191155 Eh
Thermal correction to Energy 0.210227 Eh
Thermal correction to Enthalpy 0.211171 Eh
Thermal correction to Gibbs Free Energy 0.139484 Eh
Sum of electronic and zero-point Energies -2875.859849 Eh
Sum of electronic and thermal Energies -2875.840777 Eh
Sum of electronic and thermal Enthalpies -2875.839832 Eh
Sum of electronic and thermal Free Energies -2875.911520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1261 0.4525 -1.1082 1.2036

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5251 -153.3081 -146.2807 1.8425 4.6273 -0.5918

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