GENERAL INFO

Title: 000222357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10ClNO
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: -786.078541807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8375 -1.3495 -0.7000 2.3849

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8977 -63.8418 -56.6511 -0.1916 1.0142 -3.8205

JOB |

Energies

Energy Value Units
SCF Done: -786.078546872 Eh
Zero-point correction 0.147966 Eh
Thermal correction to Energy 0.157697 Eh
Thermal correction to Enthalpy 0.158641 Eh
Thermal correction to Gibbs Free Energy 0.110948 Eh
Sum of electronic and zero-point Energies -785.930581 Eh
Sum of electronic and thermal Energies -785.920850 Eh
Sum of electronic and thermal Enthalpies -785.919906 Eh
Sum of electronic and thermal Free Energies -785.967599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3674 -1.8383 0.6618 2.3847

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6230 -65.8375 -54.7355 -3.2664 1.7429 1.0626

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