GENERAL INFO

Title: 000068812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 Cl 2 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: -1762.62313536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1427 -1.3841 -2.9352 3.2483

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4742 -129.7717 -134.6977 -0.0808 -0.8367 -2.4519

JOB |

Energies

Energy Value Units
SCF Done: -1762.62312311 Eh
Zero-point correction 0.257180 Eh
Thermal correction to Energy 0.277515 Eh
Thermal correction to Enthalpy 0.278459 Eh
Thermal correction to Gibbs Free Energy 0.204342 Eh
Sum of electronic and zero-point Energies -1762.365943 Eh
Sum of electronic and thermal Energies -1762.345608 Eh
Sum of electronic and thermal Enthalpies -1762.344664 Eh
Sum of electronic and thermal Free Energies -1762.418781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1429 3.2324 0.2885 3.2484

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4598 -135.5282 -128.9489 0.9095 0.2259 -1.2821

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