GENERAL INFO

Title: 000224617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H25N3O
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: -901.071295616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0669 2.6338 0.4634 3.3799

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5231 -109.5624 -129.2112 6.8449 2.0362 -2.8999

JOB |

Energies

Energy Value Units
SCF Done: -901.071265528 Eh
Zero-point correction 0.391900 Eh
Thermal correction to Energy 0.414100 Eh
Thermal correction to Enthalpy 0.415044 Eh
Thermal correction to Gibbs Free Energy 0.338256 Eh
Sum of electronic and zero-point Energies -900.679365 Eh
Sum of electronic and thermal Energies -900.657166 Eh
Sum of electronic and thermal Enthalpies -900.656222 Eh
Sum of electronic and thermal Free Energies -900.733010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9050 -2.7571 0.4387 3.3798

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1789 -109.4943 -129.2010 5.1163 -2.0546 2.9451

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