GENERAL INFO

Title: 000148572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 Cl 1 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: -669.439367259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4401 -1.6961 1.2020 3.2056

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9189 -38.3803 -37.0293 -4.8679 -3.2179 -2.3154

JOB |

Energies

Energy Value Units
SCF Done: -669.439352064 Eh
Zero-point correction 0.085205 Eh
Thermal correction to Energy 0.091883 Eh
Thermal correction to Enthalpy 0.092827 Eh
Thermal correction to Gibbs Free Energy 0.054047 Eh
Sum of electronic and zero-point Energies -669.354147 Eh
Sum of electronic and thermal Energies -669.347469 Eh
Sum of electronic and thermal Enthalpies -669.346525 Eh
Sum of electronic and thermal Free Energies -669.385305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5393 1.6373 1.0713 3.2057

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.3322 -38.4823 -37.3251 -5.3413 2.9979 2.5280

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