GENERAL INFO

Title: 000282977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26N2O2
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: -922.197549332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1635 -0.3283 -0.3845 4.1941

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7150 -121.0470 -129.5196 19.4302 3.6846 3.7512

JOB |

Energies

Energy Value Units
SCF Done: -922.197552773 Eh
Zero-point correction 0.401682 Eh
Thermal correction to Energy 0.425250 Eh
Thermal correction to Enthalpy 0.426194 Eh
Thermal correction to Gibbs Free Energy 0.345102 Eh
Sum of electronic and zero-point Energies -921.795870 Eh
Sum of electronic and thermal Energies -921.772303 Eh
Sum of electronic and thermal Enthalpies -921.771359 Eh
Sum of electronic and thermal Free Energies -921.852450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1680 0.2560 0.3919 4.1942

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3844 -122.0097 -128.9558 -19.2971 -5.1905 4.2197

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