GENERAL INFO

Title: 000006580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 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: -668.328195876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0239 1.0882 1.8496 2.1461

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2717 -38.1929 -36.4474 4.8867 7.8625 -1.2159

JOB |

Energies

Energy Value Units
SCF Done: -668.328186668 Eh
Zero-point correction 0.064406 Eh
Thermal correction to Energy 0.069937 Eh
Thermal correction to Enthalpy 0.070882 Eh
Thermal correction to Gibbs Free Energy 0.034726 Eh
Sum of electronic and zero-point Energies -668.263780 Eh
Sum of electronic and thermal Energies -668.258249 Eh
Sum of electronic and thermal Enthalpies -668.257305 Eh
Sum of electronic and thermal Free Energies -668.293460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0628 1.8642 0.0011 2.1459

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3967 -30.1470 -36.6144 5.6539 0.0008 -0.0023

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