GENERAL INFO

Title: 000212461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H31N3O2
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: -941.756050909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7481 -2.8706 0.4274 3.3880

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3215 -133.4830 -128.8592 -5.5728 1.7436 -0.5425

JOB |

Energies

Energy Value Units
SCF Done: -941.755972547 Eh
Zero-point correction 0.460311 Eh
Thermal correction to Energy 0.481547 Eh
Thermal correction to Enthalpy 0.482491 Eh
Thermal correction to Gibbs Free Energy 0.409404 Eh
Sum of electronic and zero-point Energies -941.295662 Eh
Sum of electronic and thermal Energies -941.274425 Eh
Sum of electronic and thermal Enthalpies -941.273481 Eh
Sum of electronic and thermal Free Energies -941.346569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5251 -3.0225 -0.1465 3.3887

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7384 -134.4839 -129.3356 -5.7039 0.4355 -1.4589

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