GENERAL INFO

Title: 000282980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192406
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: -922.196567190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1539 0.2861 0.5652 4.2020

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7992 -124.2077 -130.7047 19.9306 -3.8955 -0.9475

JOB |

Energies

Energy Value Units
SCF Done: -922.196536772 Eh
Zero-point correction 0.400904 Eh
Thermal correction to Energy 0.423442 Eh
Thermal correction to Enthalpy 0.424386 Eh
Thermal correction to Gibbs Free Energy 0.348025 Eh
Sum of electronic and zero-point Energies -921.795633 Eh
Sum of electronic and thermal Energies -921.773095 Eh
Sum of electronic and thermal Enthalpies -921.772151 Eh
Sum of electronic and thermal Free Energies -921.848512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1439 -0.3835 0.5823 4.2021

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4426 -125.0404 -130.5575 19.8798 4.8621 1.3942

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