GENERAL INFO

Title: 000212345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H28N2O4
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: -1073.64347807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7724 -2.0215 2.3504 3.5710

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3027 -139.3888 -149.0607 -3.8016 -2.8895 6.7904

JOB |

Energies

Energy Value Units
SCF Done: -1073.64327036 Eh
Zero-point correction 0.436310 Eh
Thermal correction to Energy 0.458580 Eh
Thermal correction to Enthalpy 0.459524 Eh
Thermal correction to Gibbs Free Energy 0.383428 Eh
Sum of electronic and zero-point Energies -1073.206960 Eh
Sum of electronic and thermal Energies -1073.184691 Eh
Sum of electronic and thermal Enthalpies -1073.183746 Eh
Sum of electronic and thermal Free Energies -1073.259842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8205 -3.0563 -0.3064 3.5706

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3773 -150.8446 -137.0964 0.9134 -5.5570 -4.6232

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