GENERAL INFO

Title: 000183893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Cl 5 O 2
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: -2988.26636624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4498 -3.5819 3.2592 4.8636

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8500 -151.8897 -150.0292 -6.4249 -3.2347 0.1528

JOB |

Energies

Energy Value Units
SCF Done: -2988.26632861 Eh
Zero-point correction 0.191637 Eh
Thermal correction to Energy 0.213363 Eh
Thermal correction to Enthalpy 0.214307 Eh
Thermal correction to Gibbs Free Energy 0.137934 Eh
Sum of electronic and zero-point Energies -2988.074691 Eh
Sum of electronic and thermal Energies -2988.052966 Eh
Sum of electronic and thermal Enthalpies -2988.052022 Eh
Sum of electronic and thermal Free Energies -2988.128394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6108 3.5411 3.2772 4.8634

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4696 -148.6060 -148.1021 -5.2559 3.3512 0.7969

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