GENERAL INFO

Title: 000240817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H7ClN2O
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: -762.874990164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0795 -2.2444 0.5672 2.3163

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0319 -46.0702 -49.3544 -13.9574 -0.4792 -0.4867

JOB |

Energies

Energy Value Units
SCF Done: -762.874992836 Eh
Zero-point correction 0.109239 Eh
Thermal correction to Energy 0.117506 Eh
Thermal correction to Enthalpy 0.118450 Eh
Thermal correction to Gibbs Free Energy 0.074868 Eh
Sum of electronic and zero-point Energies -762.765753 Eh
Sum of electronic and thermal Energies -762.757487 Eh
Sum of electronic and thermal Enthalpies -762.756543 Eh
Sum of electronic and thermal Free Energies -762.800125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1213 -2.2237 0.6372 2.3164

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6944 -44.0466 -49.4423 -14.1406 0.2452 -0.1247

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