GENERAL INFO

Title: 000039985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -1837.75864130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2193 2.9875 2.2258 4.9238

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0697 -136.9543 -139.4884 15.5780 3.4699 -6.9052

JOB |

Energies

Energy Value Units
SCF Done: -1837.75865574 Eh
Zero-point correction 0.261849 Eh
Thermal correction to Energy 0.283575 Eh
Thermal correction to Enthalpy 0.284519 Eh
Thermal correction to Gibbs Free Energy 0.206928 Eh
Sum of electronic and zero-point Energies -1837.496807 Eh
Sum of electronic and thermal Energies -1837.475081 Eh
Sum of electronic and thermal Enthalpies -1837.474137 Eh
Sum of electronic and thermal Free Energies -1837.551727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1218 -3.7998 -0.2379 4.9235

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2968 -142.7570 -132.4646 -15.9091 2.1001 -6.2365

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