GENERAL INFO

Title: 000218716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H28N2O2
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: -923.334910734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9978 5.5324 1.1830 5.7448

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2083 -136.8505 -129.9156 10.2013 0.6109 -3.6823

JOB |

Energies

Energy Value Units
SCF Done: -923.334928728 Eh
Zero-point correction 0.423220 Eh
Thermal correction to Energy 0.447222 Eh
Thermal correction to Enthalpy 0.448166 Eh
Thermal correction to Gibbs Free Energy 0.366392 Eh
Sum of electronic and zero-point Energies -922.911709 Eh
Sum of electronic and thermal Energies -922.887707 Eh
Sum of electronic and thermal Enthalpies -922.886763 Eh
Sum of electronic and thermal Free Energies -922.968536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8673 -5.6650 0.4001 5.7449

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7234 -137.3401 -128.8590 10.7228 -0.6420 0.9620

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