GENERAL INFO

Title: 000237513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22Cl2N2O4
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: -1799.68870849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8412 -4.4154 3.3102 6.7237

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0749 -130.8079 -147.1287 -0.8474 7.9150 6.7937

JOB |

Energies

Energy Value Units
SCF Done: -1799.68869113 Eh
Zero-point correction 0.338781 Eh
Thermal correction to Energy 0.363133 Eh
Thermal correction to Enthalpy 0.364077 Eh
Thermal correction to Gibbs Free Energy 0.280284 Eh
Sum of electronic and zero-point Energies -1799.349910 Eh
Sum of electronic and thermal Energies -1799.325558 Eh
Sum of electronic and thermal Enthalpies -1799.324614 Eh
Sum of electronic and thermal Free Energies -1799.408407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7557 2.5048 -2.4098 6.7237

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1362 -127.3170 -139.5234 -2.2348 -15.0571 -1.0042

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