GENERAL INFO

Title: 000207165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24ClNO
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: -1251.08520155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3671 -3.4364 -1.3833 4.3961

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0288 -125.8353 -128.9891 9.6754 5.5438 2.5068

JOB |

Energies

Energy Value Units
SCF Done: -1251.08519074 Eh
Zero-point correction 0.370840 Eh
Thermal correction to Energy 0.393198 Eh
Thermal correction to Enthalpy 0.394142 Eh
Thermal correction to Gibbs Free Energy 0.313897 Eh
Sum of electronic and zero-point Energies -1250.714351 Eh
Sum of electronic and thermal Energies -1250.691993 Eh
Sum of electronic and thermal Enthalpies -1250.691049 Eh
Sum of electronic and thermal Free Energies -1250.771294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3956 3.6551 0.4787 4.3963

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9320 -124.2181 -130.3441 9.9933 -0.7617 0.4716

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