GENERAL INFO

Title: 000246080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22Cl2O4
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: -1728.41925735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0106 -2.3430 -0.0747 2.3442

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4586 -138.4895 -130.7955 -0.8753 41.5351 -0.2539

JOB |

Energies

Energy Value Units
SCF Done: -1728.41921767 Eh
Zero-point correction 0.334585 Eh
Thermal correction to Energy 0.357157 Eh
Thermal correction to Enthalpy 0.358101 Eh
Thermal correction to Gibbs Free Energy 0.274719 Eh
Sum of electronic and zero-point Energies -1728.084632 Eh
Sum of electronic and thermal Energies -1728.062061 Eh
Sum of electronic and thermal Enthalpies -1728.061117 Eh
Sum of electronic and thermal Free Energies -1728.144499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0110 0.1457 -2.3394 2.3439

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4186 -126.8786 -138.6200 -42.8169 -2.2250 0.7188

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