GENERAL INFO

Title: 000258621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14Cl2O4
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: -1571.40152207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0507 -2.3738 -2.0009 3.2776

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6826 -107.1641 -104.8234 2.4889 -4.1727 2.8622

JOB |

Energies

Energy Value Units
SCF Done: -1571.40152092 Eh
Zero-point correction 0.221295 Eh
Thermal correction to Energy 0.239508 Eh
Thermal correction to Enthalpy 0.240452 Eh
Thermal correction to Gibbs Free Energy 0.171731 Eh
Sum of electronic and zero-point Energies -1571.180225 Eh
Sum of electronic and thermal Energies -1571.162013 Eh
Sum of electronic and thermal Enthalpies -1571.161069 Eh
Sum of electronic and thermal Free Energies -1571.229790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9748 -0.8919 2.9994 3.2775

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0287 -108.2818 -104.7968 -4.5899 -2.5592 -0.6697

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