GENERAL INFO

Title: 000240325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16Cl2O4
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: -1762.85642242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4904 -2.0238 -0.8923 5.0056

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5847 -122.6637 -130.4870 -6.8428 -2.8658 3.7414

JOB |

Energies

Energy Value Units
SCF Done: -1762.85629972 Eh
Zero-point correction 0.275551 Eh
Thermal correction to Energy 0.295660 Eh
Thermal correction to Enthalpy 0.296604 Eh
Thermal correction to Gibbs Free Energy 0.223172 Eh
Sum of electronic and zero-point Energies -1762.580748 Eh
Sum of electronic and thermal Energies -1762.560640 Eh
Sum of electronic and thermal Enthalpies -1762.559696 Eh
Sum of electronic and thermal Free Energies -1762.633128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9440 -0.6333 -0.4640 5.0060

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4425 -121.0727 -128.1195 -3.6324 -2.3004 6.5017

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