GENERAL INFO

Title: 000034706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27998
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: -1759.26445468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0943 2.6768 -1.6800 3.1617

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0911 -126.1275 -121.0531 4.0411 -6.9232 -0.2036

JOB |

Energies

Energy Value Units
SCF Done: -1759.26439338 Eh
Zero-point correction 0.207134 Eh
Thermal correction to Energy 0.225369 Eh
Thermal correction to Enthalpy 0.226314 Eh
Thermal correction to Gibbs Free Energy 0.156710 Eh
Sum of electronic and zero-point Energies -1759.057259 Eh
Sum of electronic and thermal Energies -1759.039024 Eh
Sum of electronic and thermal Enthalpies -1759.038080 Eh
Sum of electronic and thermal Free Energies -1759.107683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2765 2.8140 1.4153 3.1620

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4261 -124.1902 -121.3468 -3.3118 -6.9130 1.4895

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