GENERAL INFO

Title: 000212441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125387
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: -941.756904378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3601 -1.3425 -0.8219 2.8369

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0978 -127.6624 -131.6409 -14.8516 -2.5698 2.0106

JOB |

Energies

Energy Value Units
SCF Done: -941.756820587 Eh
Zero-point correction 0.460414 Eh
Thermal correction to Energy 0.483490 Eh
Thermal correction to Enthalpy 0.484435 Eh
Thermal correction to Gibbs Free Energy 0.404533 Eh
Sum of electronic and zero-point Energies -941.296407 Eh
Sum of electronic and thermal Energies -941.273330 Eh
Sum of electronic and thermal Enthalpies -941.272386 Eh
Sum of electronic and thermal Free Energies -941.352287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3696 -1.5465 -0.2037 2.8369

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5430 -126.6714 -132.3305 -14.5868 4.2219 -0.3043

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