GENERAL INFO

Title: 000057963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 Cl 2 N 2 O 1
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: -1418.47639573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0968 -1.2228 -3.7149 5.6639

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5617 -112.4755 -89.6804 -1.8501 7.1827 -6.9006

JOB |

Energies

Energy Value Units
SCF Done: -1418.47645001 Eh
Zero-point correction 0.239227 Eh
Thermal correction to Energy 0.255404 Eh
Thermal correction to Enthalpy 0.256348 Eh
Thermal correction to Gibbs Free Energy 0.193183 Eh
Sum of electronic and zero-point Energies -1418.237223 Eh
Sum of electronic and thermal Energies -1418.221046 Eh
Sum of electronic and thermal Enthalpies -1418.220102 Eh
Sum of electronic and thermal Free Energies -1418.283267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9616 4.3658 3.4775 5.6637

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8637 -93.8638 -89.7095 -3.5515 -6.8663 8.3513

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