GENERAL INFO

Title: 000214147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H28ClNO
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: -1253.44097606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0142 0.6473 3.1439 3.3663

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9074 -130.0526 -131.9011 -0.0910 -11.3502 0.3253

JOB |

Energies

Energy Value Units
SCF Done: -1253.44097927 Eh
Zero-point correction 0.414236 Eh
Thermal correction to Energy 0.438053 Eh
Thermal correction to Enthalpy 0.438997 Eh
Thermal correction to Gibbs Free Energy 0.359228 Eh
Sum of electronic and zero-point Energies -1253.026743 Eh
Sum of electronic and thermal Energies -1253.002926 Eh
Sum of electronic and thermal Enthalpies -1253.001982 Eh
Sum of electronic and thermal Free Energies -1253.081751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0953 -0.8198 -3.0762 3.3668

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3680 -130.2875 -129.8232 -4.5782 -10.4004 0.0899

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