GENERAL INFO

Title: 000213807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22ClNO
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: -1135.68741211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3829 0.8703 -2.7378 3.7325

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5338 -108.3204 -117.3779 -5.8300 11.9735 -5.8955

JOB |

Energies

Energy Value Units
SCF Done: -1135.68735672 Eh
Zero-point correction 0.331512 Eh
Thermal correction to Energy 0.350025 Eh
Thermal correction to Enthalpy 0.350969 Eh
Thermal correction to Gibbs Free Energy 0.281828 Eh
Sum of electronic and zero-point Energies -1135.355845 Eh
Sum of electronic and thermal Energies -1135.337332 Eh
Sum of electronic and thermal Enthalpies -1135.336388 Eh
Sum of electronic and thermal Free Energies -1135.405529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0324 -2.1485 0.3453 3.7324

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9108 -104.1924 -112.2432 9.1840 -5.4292 -4.8057

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