GENERAL INFO

Title: 000059575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 Cl 2 N 1 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: -1439.48198687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2539 0.8668 -0.7937 3.4597

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4069 -108.9261 -93.7430 -2.5950 -3.5932 -11.1980

JOB |

Energies

Energy Value Units
SCF Done: -1439.48193814 Eh
Zero-point correction 0.247503 Eh
Thermal correction to Energy 0.263869 Eh
Thermal correction to Enthalpy 0.264813 Eh
Thermal correction to Gibbs Free Energy 0.200715 Eh
Sum of electronic and zero-point Energies -1439.234435 Eh
Sum of electronic and thermal Energies -1439.218069 Eh
Sum of electronic and thermal Enthalpies -1439.217125 Eh
Sum of electronic and thermal Free Energies -1439.281224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9218 -1.7575 -0.5848 3.4594

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6979 -111.5916 -88.2592 7.1797 -2.0058 4.6825

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