GENERAL INFO

Title: 000226615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H27N3O3
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: -1014.51663700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9208 0.2970 -0.4559 5.9458

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9948 -129.9969 -144.9505 6.8508 0.4134 2.3183

JOB |

Energies

Energy Value Units
SCF Done: -1014.51665418 Eh
Zero-point correction 0.418316 Eh
Thermal correction to Energy 0.441483 Eh
Thermal correction to Enthalpy 0.442427 Eh
Thermal correction to Gibbs Free Energy 0.364934 Eh
Sum of electronic and zero-point Energies -1014.098339 Eh
Sum of electronic and thermal Energies -1014.075172 Eh
Sum of electronic and thermal Enthalpies -1014.074227 Eh
Sum of electronic and thermal Free Energies -1014.151720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9105 -0.3463 -0.5462 5.9458

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1354 -129.9653 -145.2482 7.1258 0.2219 0.0316

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