GENERAL INFO

Title: 000032773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 Cl 1 N 2 O 1
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: -1307.57151600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9833 1.9030 -2.7803 5.2171

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4518 -116.2761 -140.1696 7.8983 6.6802 3.3263

JOB |

Energies

Energy Value Units
SCF Done: -1307.57148884 Eh
Zero-point correction 0.409255 Eh
Thermal correction to Energy 0.433341 Eh
Thermal correction to Enthalpy 0.434286 Eh
Thermal correction to Gibbs Free Energy 0.349262 Eh
Sum of electronic and zero-point Energies -1307.162234 Eh
Sum of electronic and thermal Energies -1307.138147 Eh
Sum of electronic and thermal Enthalpies -1307.137203 Eh
Sum of electronic and thermal Free Energies -1307.222226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1029 1.6021 2.7968 5.2175

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3087 -116.9203 -139.9970 -10.5036 4.5421 -2.1630

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