GENERAL INFO

Title: 000288874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22ClNO
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: -1173.75424855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9716 -1.9302 0.6692 2.2622

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9479 -122.7557 -110.1495 6.5193 -0.7808 3.0276

JOB |

Energies

Energy Value Units
SCF Done: -1173.75416659 Eh
Zero-point correction 0.339530 Eh
Thermal correction to Energy 0.358098 Eh
Thermal correction to Enthalpy 0.359042 Eh
Thermal correction to Gibbs Free Energy 0.291187 Eh
Sum of electronic and zero-point Energies -1173.414637 Eh
Sum of electronic and thermal Energies -1173.396069 Eh
Sum of electronic and thermal Enthalpies -1173.395125 Eh
Sum of electronic and thermal Free Energies -1173.462980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5018 1.5790 0.6049 2.2616

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2956 -117.8754 -109.9569 7.0887 1.0345 -2.1727

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