GENERAL INFO

Title: 000156855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95339
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: -861.217411959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3850 0.5259 1.4402 1.5808

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6844 -57.5659 -59.2891 3.3283 -6.6438 5.6949

JOB |

Energies

Energy Value Units
SCF Done: -861.217384293 Eh
Zero-point correction 0.151156 Eh
Thermal correction to Energy 0.162029 Eh
Thermal correction to Enthalpy 0.162973 Eh
Thermal correction to Gibbs Free Energy 0.113765 Eh
Sum of electronic and zero-point Energies -861.066229 Eh
Sum of electronic and thermal Energies -861.055355 Eh
Sum of electronic and thermal Enthalpies -861.054411 Eh
Sum of electronic and thermal Free Energies -861.103620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2360 -1.4380 0.6132 1.5810

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8762 -51.9152 -63.1725 -0.8236 6.5267 0.3228

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