GENERAL INFO

Title: 000131755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -1759.28117526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8449 -0.5525 -1.2538 2.2980

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9575 -125.4259 -129.7346 8.7588 2.3766 0.5162

JOB |

Energies

Energy Value Units
SCF Done: -1759.28118772 Eh
Zero-point correction 0.206573 Eh
Thermal correction to Energy 0.225271 Eh
Thermal correction to Enthalpy 0.226216 Eh
Thermal correction to Gibbs Free Energy 0.155066 Eh
Sum of electronic and zero-point Energies -1759.074614 Eh
Sum of electronic and thermal Energies -1759.055916 Eh
Sum of electronic and thermal Enthalpies -1759.054972 Eh
Sum of electronic and thermal Free Energies -1759.126122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8128 0.3720 -1.3626 2.2982

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2975 -125.2233 -129.5016 7.8464 -4.3373 -1.3772

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