GENERAL INFO

Title: 000148415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80245
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: -1759.29583146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -3.1312 -2.5981 4.0687

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3312 -119.2542 -143.4258 -0.0055 0.0030 -2.5048

JOB |

Energies

Energy Value Units
SCF Done: -1759.29582311 Eh
Zero-point correction 0.205313 Eh
Thermal correction to Energy 0.224916 Eh
Thermal correction to Enthalpy 0.225860 Eh
Thermal correction to Gibbs Free Energy 0.154406 Eh
Sum of electronic and zero-point Energies -1759.090511 Eh
Sum of electronic and thermal Energies -1759.070907 Eh
Sum of electronic and thermal Enthalpies -1759.069963 Eh
Sum of electronic and thermal Free Energies -1759.141417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 3.1559 -2.5680 4.0687

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3314 -117.1449 -143.0444 -0.0010 -0.0007 1.6538

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