GENERAL INFO

Title: 000051742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Cl 4 O 3
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: -2642.13407891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3823 -0.2830 0.4536 2.4416

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0712 -149.1604 -158.5520 -9.6351 -1.9964 1.4604

JOB |

Energies

Energy Value Units
SCF Done: -2642.13406210 Eh
Zero-point correction 0.212437 Eh
Thermal correction to Energy 0.233650 Eh
Thermal correction to Enthalpy 0.234595 Eh
Thermal correction to Gibbs Free Energy 0.156524 Eh
Sum of electronic and zero-point Energies -2641.921625 Eh
Sum of electronic and thermal Energies -2641.900412 Eh
Sum of electronic and thermal Enthalpies -2641.899468 Eh
Sum of electronic and thermal Free Energies -2641.977538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3205 0.3971 -0.6501 2.4423

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3781 -146.9207 -158.6609 10.7979 -1.5425 -1.8978

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