GENERAL INFO

Title: 000220784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20ClNO
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: -982.316170818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0258 4.3830 -1.7744 6.2101

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0919 -91.0237 -88.3711 7.9868 -3.1211 2.3154

JOB |

Energies

Energy Value Units
SCF Done: -982.316084148 Eh
Zero-point correction 0.285464 Eh
Thermal correction to Energy 0.302321 Eh
Thermal correction to Enthalpy 0.303265 Eh
Thermal correction to Gibbs Free Energy 0.238032 Eh
Sum of electronic and zero-point Energies -982.030621 Eh
Sum of electronic and thermal Energies -982.013763 Eh
Sum of electronic and thermal Enthalpies -982.012819 Eh
Sum of electronic and thermal Free Energies -982.078052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3891 4.7992 2.0110 6.2099

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4016 -92.4410 -88.7784 -7.1546 -2.8762 -2.9842

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