GENERAL INFO

Title: 000209642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H27N3O
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: -902.278839577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5185 -4.9622 1.2281 5.1382

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4054 -131.4941 -123.4193 -0.7479 0.6687 3.4754

JOB |

Energies

Energy Value Units
SCF Done: -902.278751162 Eh
Zero-point correction 0.415240 Eh
Thermal correction to Energy 0.436845 Eh
Thermal correction to Enthalpy 0.437789 Eh
Thermal correction to Gibbs Free Energy 0.362105 Eh
Sum of electronic and zero-point Energies -901.863511 Eh
Sum of electronic and thermal Energies -901.841906 Eh
Sum of electronic and thermal Enthalpies -901.840962 Eh
Sum of electronic and thermal Free Energies -901.916646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9867 5.0244 -0.4247 5.1379

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3777 -133.2122 -122.0636 0.4574 -0.2489 -0.8387

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