GENERAL INFO

Title: 000051456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 3 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: -2908.58622407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2524 1.6850 0.0000 2.0994

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4576 -141.4645 -143.4579 -2.8412 0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2908.58623452 Eh
Zero-point correction 0.115372 Eh
Thermal correction to Energy 0.132118 Eh
Thermal correction to Enthalpy 0.133062 Eh
Thermal correction to Gibbs Free Energy 0.068975 Eh
Sum of electronic and zero-point Energies -2908.470863 Eh
Sum of electronic and thermal Energies -2908.454116 Eh
Sum of electronic and thermal Enthalpies -2908.453172 Eh
Sum of electronic and thermal Free Energies -2908.517259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2735 -1.6691 0.0000 2.0995

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9776 -140.8083 -143.4577 2.1681 -0.0002 -0.0002

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