GENERAL INFO

Title: 000213806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128299
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: -1135.68799025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9255 2.7196 -0.9053 3.0120

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9951 -107.5498 -113.8358 -6.4862 7.7850 -0.3109

JOB |

Energies

Energy Value Units
SCF Done: -1135.68795447 Eh
Zero-point correction 0.331606 Eh
Thermal correction to Energy 0.350972 Eh
Thermal correction to Enthalpy 0.351916 Eh
Thermal correction to Gibbs Free Energy 0.279474 Eh
Sum of electronic and zero-point Energies -1135.356349 Eh
Sum of electronic and thermal Energies -1135.336983 Eh
Sum of electronic and thermal Enthalpies -1135.336039 Eh
Sum of electronic and thermal Free Energies -1135.408481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0210 -2.7208 0.7926 3.0122

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4735 -105.9505 -113.9823 7.1092 -7.2843 -0.4903

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