GENERAL INFO

Title: 000025607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 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: -2568.03738325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8442 1.1821 0.0094 2.1905

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9713 -97.5402 -105.3780 -0.2812 0.0425 -0.0415

JOB |

Energies

Energy Value Units
SCF Done: -2568.03737324 Eh
Zero-point correction 0.078153 Eh
Thermal correction to Energy 0.090123 Eh
Thermal correction to Enthalpy 0.091067 Eh
Thermal correction to Gibbs Free Energy 0.038280 Eh
Sum of electronic and zero-point Energies -2567.959220 Eh
Sum of electronic and thermal Energies -2567.947250 Eh
Sum of electronic and thermal Enthalpies -2567.946306 Eh
Sum of electronic and thermal Free Energies -2567.999093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7984 -1.2506 -0.0028 2.1905

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8261 -97.2582 -105.3778 0.4117 -0.0063 -0.0010

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