GENERAL INFO

Title: 000071042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 6 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: -1756.91830508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3720 -0.8280 0.0044 4.4497

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1600 -138.4449 -128.2646 12.3054 -0.0113 0.0185

JOB |

Energies

Energy Value Units
SCF Done: -1756.91830965 Eh
Zero-point correction 0.163632 Eh
Thermal correction to Energy 0.179614 Eh
Thermal correction to Enthalpy 0.180559 Eh
Thermal correction to Gibbs Free Energy 0.119656 Eh
Sum of electronic and zero-point Energies -1756.754677 Eh
Sum of electronic and thermal Energies -1756.738695 Eh
Sum of electronic and thermal Enthalpies -1756.737751 Eh
Sum of electronic and thermal Free Energies -1756.798653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3814 0.7768 0.0053 4.4497

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9998 -138.7318 -128.2646 12.3720 0.0184 -0.0150

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