GENERAL INFO

Title: 000042625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 Cl 2 N 2 O 2
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: -1493.62917743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2884 -3.1956 -0.1573 3.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0707 -111.2256 -104.3259 1.5832 10.0134 11.4900

JOB |

Energies

Energy Value Units
SCF Done: -1493.62918505 Eh
Zero-point correction 0.243298 Eh
Thermal correction to Energy 0.260811 Eh
Thermal correction to Enthalpy 0.261755 Eh
Thermal correction to Gibbs Free Energy 0.193248 Eh
Sum of electronic and zero-point Energies -1493.385887 Eh
Sum of electronic and thermal Energies -1493.368374 Eh
Sum of electronic and thermal Enthalpies -1493.367430 Eh
Sum of electronic and thermal Free Energies -1493.435937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4478 -2.4157 1.9101 3.9340

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4142 -119.6683 -94.5600 4.1799 7.8586 -2.0065

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