GENERAL INFO

Title: 000216314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26N2O
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -847.020929296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7650 -3.6678 0.1861 4.5970

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6734 -134.1278 -116.8406 -0.0161 1.0020 4.3513

JOB |

Energies

Energy Value Units
SCF Done: -847.020828831 Eh
Zero-point correction 0.398092 Eh
Thermal correction to Energy 0.418381 Eh
Thermal correction to Enthalpy 0.419325 Eh
Thermal correction to Gibbs Free Energy 0.349594 Eh
Sum of electronic and zero-point Energies -846.622737 Eh
Sum of electronic and thermal Energies -846.602448 Eh
Sum of electronic and thermal Enthalpies -846.601504 Eh
Sum of electronic and thermal Free Energies -846.671235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2398 2.3175 -2.2953 4.5973

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5810 -120.6834 -128.0090 -2.5428 2.0009 8.0763

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