GENERAL INFO

Title: 000230240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140970
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: -841.275338076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1300 3.3790 -0.3629 3.5814

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6645 -72.6957 -59.6278 -7.7957 -1.9377 -1.8078

JOB |

Energies

Energy Value Units
SCF Done: -841.275279489 Eh
Zero-point correction 0.162486 Eh
Thermal correction to Energy 0.173574 Eh
Thermal correction to Enthalpy 0.174518 Eh
Thermal correction to Gibbs Free Energy 0.123711 Eh
Sum of electronic and zero-point Energies -841.112794 Eh
Sum of electronic and thermal Energies -841.101706 Eh
Sum of electronic and thermal Enthalpies -841.100761 Eh
Sum of electronic and thermal Free Energies -841.151568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3470 -3.3634 1.1799 3.5812

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5760 -69.6016 -59.7940 8.9738 -1.6588 2.3512

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