GENERAL INFO

Title: 000215276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26ClNO
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: -1252.25084537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6198 -0.6956 3.3115 3.7515

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1856 -122.3596 -124.6600 4.4309 -8.7046 -7.5131

JOB |

Energies

Energy Value Units
SCF Done: -1252.25082777 Eh
Zero-point correction 0.394184 Eh
Thermal correction to Energy 0.415475 Eh
Thermal correction to Enthalpy 0.416419 Eh
Thermal correction to Gibbs Free Energy 0.341163 Eh
Sum of electronic and zero-point Energies -1251.856644 Eh
Sum of electronic and thermal Energies -1251.835353 Eh
Sum of electronic and thermal Enthalpies -1251.834409 Eh
Sum of electronic and thermal Free Energies -1251.909665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9915 3.0737 -0.8159 3.7522

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3254 -121.1001 -123.7421 7.6634 -4.3323 -7.2813

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