GENERAL INFO

Title: 000233838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24ClNO
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: -1060.83476736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3368 -0.5214 -1.0260 2.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0223 -100.5634 -105.1041 -3.4251 6.4689 4.6393

JOB |

Energies

Energy Value Units
SCF Done: -1060.83475749 Eh
Zero-point correction 0.342745 Eh
Thermal correction to Energy 0.360536 Eh
Thermal correction to Enthalpy 0.361480 Eh
Thermal correction to Gibbs Free Energy 0.293719 Eh
Sum of electronic and zero-point Energies -1060.492012 Eh
Sum of electronic and thermal Energies -1060.474221 Eh
Sum of electronic and thermal Enthalpies -1060.473277 Eh
Sum of electronic and thermal Free Energies -1060.541038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2682 0.1460 -1.2713 2.6043

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9194 -106.1729 -101.1693 -7.0149 4.9899 5.3244

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