GENERAL INFO

Title: 000226798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H26ClNO
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: -1176.18607197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9610 -0.4824 1.7521 2.6736

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4086 -122.3758 -119.2058 -4.2329 4.4591 3.6980

JOB |

Energies

Energy Value Units
SCF Done: -1176.18599428 Eh
Zero-point correction 0.382151 Eh
Thermal correction to Energy 0.403443 Eh
Thermal correction to Enthalpy 0.404387 Eh
Thermal correction to Gibbs Free Energy 0.329334 Eh
Sum of electronic and zero-point Energies -1175.803843 Eh
Sum of electronic and thermal Energies -1175.782552 Eh
Sum of electronic and thermal Enthalpies -1175.781607 Eh
Sum of electronic and thermal Free Energies -1175.856660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8655 0.6853 -1.7888 2.6738

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7151 -123.5673 -119.6239 4.4059 -3.8821 4.8672

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