GENERAL INFO

Title: 000091644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 Cl 1 N 1 O 2
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: -1327.42320865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1896 -5.4904 1.0372 5.7127

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4856 -156.0248 -125.7777 4.5065 6.7503 -3.0945

JOB |

Energies

Energy Value Units
SCF Done: -1327.42311761 Eh
Zero-point correction 0.396714 Eh
Thermal correction to Energy 0.421422 Eh
Thermal correction to Enthalpy 0.422366 Eh
Thermal correction to Gibbs Free Energy 0.337403 Eh
Sum of electronic and zero-point Energies -1327.026404 Eh
Sum of electronic and thermal Energies -1327.001696 Eh
Sum of electronic and thermal Enthalpies -1327.000752 Eh
Sum of electronic and thermal Free Energies -1327.085715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3757 -4.7828 3.1010 5.7125

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7933 -147.7458 -127.9705 11.5013 2.9194 8.4654

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