GENERAL INFO

Title: 000107305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -902.623085972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5188 -3.3120 0.3117 6.4439

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6186 -74.7173 -72.3952 -6.6032 0.4910 0.0974

JOB |

Energies

Energy Value Units
SCF Done: -902.622995938 Eh
Zero-point correction 0.211504 Eh
Thermal correction to Energy 0.223138 Eh
Thermal correction to Enthalpy 0.224082 Eh
Thermal correction to Gibbs Free Energy 0.173009 Eh
Sum of electronic and zero-point Energies -902.411492 Eh
Sum of electronic and thermal Energies -902.399858 Eh
Sum of electronic and thermal Enthalpies -902.398914 Eh
Sum of electronic and thermal Free Energies -902.449987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3209 3.5756 -0.6529 6.4439

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1833 -75.7637 -72.5455 6.1781 -1.2703 0.7031

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