GENERAL INFO

Title: 000184870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -2990.23933798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5077 0.0178 -1.6538 4.8015

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9393 -165.8786 -159.6279 -2.1601 0.2533 0.8283

JOB |

Energies

Energy Value Units
SCF Done: -2990.23941918 Eh
Zero-point correction 0.208842 Eh
Thermal correction to Energy 0.229505 Eh
Thermal correction to Enthalpy 0.230449 Eh
Thermal correction to Gibbs Free Energy 0.156958 Eh
Sum of electronic and zero-point Energies -2990.030577 Eh
Sum of electronic and thermal Energies -2990.009914 Eh
Sum of electronic and thermal Enthalpies -2990.008970 Eh
Sum of electronic and thermal Free Energies -2990.082461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4131 0.5842 -1.8001 4.8018

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6559 -165.6828 -159.5287 -0.6544 -1.9243 -1.9534

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