GENERAL INFO

Title: 000006916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3257
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: -786.075004842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4099 -4.1107 -0.2492 5.3467

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8719 -59.9226 -55.6744 -3.0968 -0.0652 -0.7364

JOB |

Energies

Energy Value Units
SCF Done: -786.075002927 Eh
Zero-point correction 0.147268 Eh
Thermal correction to Energy 0.157182 Eh
Thermal correction to Enthalpy 0.158126 Eh
Thermal correction to Gibbs Free Energy 0.111185 Eh
Sum of electronic and zero-point Energies -785.927735 Eh
Sum of electronic and thermal Energies -785.917821 Eh
Sum of electronic and thermal Enthalpies -785.916877 Eh
Sum of electronic and thermal Free Energies -785.963818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5428 3.9550 0.6275 5.3468

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3408 -59.5541 -55.8612 2.1526 0.3806 -1.3266

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