GENERAL INFO

Title: 000245162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10Cl2O3
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: -1684.13679315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9030 -5.1942 0.8994 5.3482

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3731 -125.0375 -119.4021 -13.7422 9.3281 -1.2148

JOB |

Energies

Energy Value Units
SCF Done: -1684.13684466 Eh
Zero-point correction 0.203167 Eh
Thermal correction to Energy 0.220288 Eh
Thermal correction to Enthalpy 0.221232 Eh
Thermal correction to Gibbs Free Energy 0.156677 Eh
Sum of electronic and zero-point Energies -1683.933677 Eh
Sum of electronic and thermal Energies -1683.916557 Eh
Sum of electronic and thermal Enthalpies -1683.915613 Eh
Sum of electronic and thermal Free Energies -1683.980168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5291 -4.7892 -2.3210 5.3483

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6607 -122.2940 -122.2643 -18.2063 -1.3468 -2.2672

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