GENERAL INFO

Title: 000242085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10ClNO
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: -824.135260180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6282 0.4670 -1.1207 5.7576

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0093 -61.3067 -59.9261 1.7273 -1.4321 0.3256

JOB |

Energies

Energy Value Units
SCF Done: -824.135244153 Eh
Zero-point correction 0.156349 Eh
Thermal correction to Energy 0.165139 Eh
Thermal correction to Enthalpy 0.166083 Eh
Thermal correction to Gibbs Free Energy 0.121783 Eh
Sum of electronic and zero-point Energies -823.978896 Eh
Sum of electronic and thermal Energies -823.970105 Eh
Sum of electronic and thermal Enthalpies -823.969161 Eh
Sum of electronic and thermal Free Energies -824.013461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4753 -1.4646 1.0126 5.7575

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2225 -62.6077 -59.8383 -3.6660 0.7598 0.6446

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