GENERAL INFO

Title: 000055491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 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: -2602.87977610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0626 1.1698 -0.1247 1.1781

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2618 -145.1662 -148.1180 -4.7995 5.0497 10.0394

JOB |

Energies

Energy Value Units
SCF Done: -2602.87965906 Eh
Zero-point correction 0.183774 Eh
Thermal correction to Energy 0.203816 Eh
Thermal correction to Enthalpy 0.204760 Eh
Thermal correction to Gibbs Free Energy 0.130390 Eh
Sum of electronic and zero-point Energies -2602.695885 Eh
Sum of electronic and thermal Energies -2602.675843 Eh
Sum of electronic and thermal Enthalpies -2602.674899 Eh
Sum of electronic and thermal Free Energies -2602.749269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 -1.1244 0.3524 1.1783

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4206 -153.1178 -139.7954 -7.0848 -2.8711 -7.5816

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