GENERAL INFO

Title: 000079228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1363.18742442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5108 -3.2315 1.3251 5.7049

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8577 -89.4058 -87.0655 -2.7890 2.1773 -1.7300

JOB |

Energies

Energy Value Units
SCF Done: -1363.18739645 Eh
Zero-point correction 0.220718 Eh
Thermal correction to Energy 0.235710 Eh
Thermal correction to Enthalpy 0.236654 Eh
Thermal correction to Gibbs Free Energy 0.178603 Eh
Sum of electronic and zero-point Energies -1362.966678 Eh
Sum of electronic and thermal Energies -1362.951687 Eh
Sum of electronic and thermal Enthalpies -1362.950743 Eh
Sum of electronic and thermal Free Energies -1363.008793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2077 3.2944 1.9967 5.7047

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9820 -90.8368 -86.5757 -1.4790 -1.9920 0.8114

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