GENERAL INFO

Title: 000116305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 Cl 2 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1363.50978231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8582 0.7920 0.3197 1.2107

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5240 -81.7549 -73.7381 1.4790 -0.5826 -5.5085

JOB |

Energies

Energy Value Units
SCF Done: -1363.50971654 Eh
Zero-point correction 0.239388 Eh
Thermal correction to Energy 0.252505 Eh
Thermal correction to Enthalpy 0.253449 Eh
Thermal correction to Gibbs Free Energy 0.198313 Eh
Sum of electronic and zero-point Energies -1363.270328 Eh
Sum of electronic and thermal Energies -1363.257212 Eh
Sum of electronic and thermal Enthalpies -1363.256268 Eh
Sum of electronic and thermal Free Energies -1363.311404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0138 -2.2454 0.2496 3.0265

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6739 -83.7233 -72.0196 0.8095 1.8564 3.3078

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