GENERAL INFO

Title: 000146180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -1686.72571570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1216 3.3538 -0.2963 3.3691

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5146 -130.4683 -109.4427 -19.0643 -8.1186 -4.7414

JOB |

Energies

Energy Value Units
SCF Done: -1686.72571841 Eh
Zero-point correction 0.263235 Eh
Thermal correction to Energy 0.282691 Eh
Thermal correction to Enthalpy 0.283635 Eh
Thermal correction to Gibbs Free Energy 0.211366 Eh
Sum of electronic and zero-point Energies -1686.462484 Eh
Sum of electronic and thermal Energies -1686.443028 Eh
Sum of electronic and thermal Enthalpies -1686.442084 Eh
Sum of electronic and thermal Free Energies -1686.514352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0933 -3.3555 0.2867 3.3690

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5133 -128.2501 -109.2138 19.1056 7.7455 -4.6258

Report data Creative Commons License
This HTML file Creative Commons License