GENERAL INFO

Title: 000039466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26275
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: -1759.25259803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1154 -1.3436 5.2293 6.2335

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7520 -117.8532 -135.4363 10.3172 0.7759 2.3084

JOB |

Energies

Energy Value Units
SCF Done: -1759.25265855 Eh
Zero-point correction 0.207038 Eh
Thermal correction to Energy 0.225279 Eh
Thermal correction to Enthalpy 0.226224 Eh
Thermal correction to Gibbs Free Energy 0.157237 Eh
Sum of electronic and zero-point Energies -1759.045620 Eh
Sum of electronic and thermal Energies -1759.027379 Eh
Sum of electronic and thermal Enthalpies -1759.026435 Eh
Sum of electronic and thermal Free Energies -1759.095421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4608 -1.0774 -5.0714 6.2335

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7748 -113.3632 -132.6908 -9.8837 2.5371 -4.5447

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