GENERAL INFO

Title: 000253372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H11ClN2O
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: -841.360310702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1330 2.2583 0.4748 2.5708

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4725 -65.8966 -61.5855 -11.8122 1.6580 0.9558

JOB |

Energies

Energy Value Units
SCF Done: -841.360307751 Eh
Zero-point correction 0.164136 Eh
Thermal correction to Energy 0.175414 Eh
Thermal correction to Enthalpy 0.176358 Eh
Thermal correction to Gibbs Free Energy 0.125174 Eh
Sum of electronic and zero-point Energies -841.196171 Eh
Sum of electronic and thermal Energies -841.184894 Eh
Sum of electronic and thermal Enthalpies -841.183949 Eh
Sum of electronic and thermal Free Energies -841.235134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8328 2.3697 0.5463 2.5705

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9385 -63.5523 -61.6041 -13.1606 1.2487 0.6033

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