GENERAL INFO

Title: 000092357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -859.975808635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1619 -0.6751 0.2585 6.2042

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7281 -59.1872 -58.3438 -2.3598 -0.9778 -1.3878

JOB |

Energies

Energy Value Units
SCF Done: -859.975831237 Eh
Zero-point correction 0.128567 Eh
Thermal correction to Energy 0.138006 Eh
Thermal correction to Enthalpy 0.138950 Eh
Thermal correction to Gibbs Free Energy 0.094109 Eh
Sum of electronic and zero-point Energies -859.847264 Eh
Sum of electronic and thermal Energies -859.837825 Eh
Sum of electronic and thermal Enthalpies -859.836881 Eh
Sum of electronic and thermal Free Energies -859.881722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8565 -2.0456 0.0900 6.2041

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4386 -63.6604 -58.3465 6.2693 -0.1855 -1.3253

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