GENERAL INFO

Title: 000274775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H28N2O3
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: -960.491728163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2742 -0.4062 -0.0469 1.3382

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7328 -139.0214 -138.2600 1.6435 0.2999 -0.1306

JOB |

Energies

Energy Value Units
SCF Done: -960.491670994 Eh
Zero-point correction 0.422988 Eh
Thermal correction to Energy 0.446445 Eh
Thermal correction to Enthalpy 0.447389 Eh
Thermal correction to Gibbs Free Energy 0.365206 Eh
Sum of electronic and zero-point Energies -960.068683 Eh
Sum of electronic and thermal Energies -960.045226 Eh
Sum of electronic and thermal Enthalpies -960.044282 Eh
Sum of electronic and thermal Free Energies -960.126464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2660 -0.4362 -0.0026 1.3390

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3983 -139.1278 -138.2401 -1.7655 0.0858 0.0365

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