GENERAL INFO

Title: 000080621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 Cl 1 N 1 O 2
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: -861.228308918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4240 0.0836 -0.1793 0.4679

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8489 -68.0744 -59.8187 8.4966 -0.0690 1.1858

JOB |

Energies

Energy Value Units
SCF Done: -861.228316602 Eh
Zero-point correction 0.152315 Eh
Thermal correction to Energy 0.163176 Eh
Thermal correction to Enthalpy 0.164120 Eh
Thermal correction to Gibbs Free Energy 0.113318 Eh
Sum of electronic and zero-point Energies -861.076001 Eh
Sum of electronic and thermal Energies -861.065141 Eh
Sum of electronic and thermal Enthalpies -861.064196 Eh
Sum of electronic and thermal Free Energies -861.114999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4073 -0.1399 -0.1827 0.4678

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5382 -66.2099 -59.7400 9.8468 -0.2217 -0.5654

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