GENERAL INFO

Title: 000038687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 Cl 2 O 4
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: -1798.51785239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1208 -3.1142 -1.9106 4.8050

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5606 -133.8029 -132.5241 -13.2278 -3.4960 -6.5979

JOB |

Energies

Energy Value Units
SCF Done: -1798.51784126 Eh
Zero-point correction 0.234353 Eh
Thermal correction to Energy 0.254335 Eh
Thermal correction to Enthalpy 0.255279 Eh
Thermal correction to Gibbs Free Energy 0.181185 Eh
Sum of electronic and zero-point Energies -1798.283488 Eh
Sum of electronic and thermal Energies -1798.263506 Eh
Sum of electronic and thermal Enthalpies -1798.262562 Eh
Sum of electronic and thermal Free Energies -1798.336656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1151 -3.6594 -0.0040 4.8057

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9138 -138.9360 -126.9571 -14.8751 2.0534 -3.9189

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