GENERAL INFO

Title: 000105620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 Cl 1 N 1 O 1
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: -786.083847131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9424 1.6454 -0.1776 1.9044

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7562 -60.0983 -59.4169 4.0915 -1.0473 4.7567

JOB |

Energies

Energy Value Units
SCF Done: -786.083853878 Eh
Zero-point correction 0.147525 Eh
Thermal correction to Energy 0.157411 Eh
Thermal correction to Enthalpy 0.158355 Eh
Thermal correction to Gibbs Free Energy 0.110876 Eh
Sum of electronic and zero-point Energies -785.936329 Eh
Sum of electronic and thermal Energies -785.926443 Eh
Sum of electronic and thermal Enthalpies -785.925499 Eh
Sum of electronic and thermal Free Energies -785.972978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7510 -1.4555 0.9715 1.9043

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3460 -62.8950 -54.9474 6.8958 -2.2051 0.7389

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