GENERAL INFO

Title: 000258620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160907
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: -1762.86353753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2898 2.6193 -0.4566 2.9551

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4167 -129.0825 -132.6575 -1.9959 5.0825 -1.6806

JOB |

Energies

Energy Value Units
SCF Done: -1762.86350528 Eh
Zero-point correction 0.272974 Eh
Thermal correction to Energy 0.294403 Eh
Thermal correction to Enthalpy 0.295347 Eh
Thermal correction to Gibbs Free Energy 0.220296 Eh
Sum of electronic and zero-point Energies -1762.590531 Eh
Sum of electronic and thermal Energies -1762.569103 Eh
Sum of electronic and thermal Enthalpies -1762.568158 Eh
Sum of electronic and thermal Free Energies -1762.643209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0130 2.8871 0.6326 2.9556

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8496 -127.3458 -131.7825 4.4825 7.5136 1.6142

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