GENERAL INFO

Title: 000183000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 Cl 5 O 1
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: -2873.89945269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8562 -0.6489 -1.7014 2.6003

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4279 -144.4259 -145.2385 -4.0006 -9.7692 0.5968

JOB |

Energies

Energy Value Units
SCF Done: -2873.89945203 Eh
Zero-point correction 0.160620 Eh
Thermal correction to Energy 0.179402 Eh
Thermal correction to Enthalpy 0.180346 Eh
Thermal correction to Gibbs Free Energy 0.110346 Eh
Sum of electronic and zero-point Energies -2873.738832 Eh
Sum of electronic and thermal Energies -2873.720050 Eh
Sum of electronic and thermal Enthalpies -2873.719106 Eh
Sum of electronic and thermal Free Energies -2873.789106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8687 -0.6687 1.6799 2.6003

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1671 -144.3829 -145.4743 4.2693 -10.2585 -0.5841

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