GENERAL INFO

Title: 000205485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6ClNO
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: -783.647231011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4192 0.6163 2.0430 2.1747

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2261 -48.4301 -54.0148 3.6913 4.6660 0.7345

JOB |

Energies

Energy Value Units
SCF Done: -783.647222134 Eh
Zero-point correction 0.102450 Eh
Thermal correction to Energy 0.110462 Eh
Thermal correction to Enthalpy 0.111406 Eh
Thermal correction to Gibbs Free Energy 0.068370 Eh
Sum of electronic and zero-point Energies -783.544772 Eh
Sum of electronic and thermal Energies -783.536760 Eh
Sum of electronic and thermal Enthalpies -783.535816 Eh
Sum of electronic and thermal Free Energies -783.578852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7758 0.6548 1.9230 2.1745

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0442 -48.2697 -52.5089 3.0699 2.1717 1.2787

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