GENERAL INFO

Title: 000116675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 N 2 O 3
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: -961.598295627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6196 4.1391 2.0261 4.8847

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4547 -126.8761 -136.5015 -2.0370 -1.6604 -8.9949

JOB |

Energies

Energy Value Units
SCF Done: -961.598238527 Eh
Zero-point correction 0.443097 Eh
Thermal correction to Energy 0.467787 Eh
Thermal correction to Enthalpy 0.468731 Eh
Thermal correction to Gibbs Free Energy 0.382548 Eh
Sum of electronic and zero-point Energies -961.155142 Eh
Sum of electronic and thermal Energies -961.130452 Eh
Sum of electronic and thermal Enthalpies -961.129508 Eh
Sum of electronic and thermal Free Energies -961.215691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6793 -4.4197 1.2286 4.8850

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2517 -130.8601 -133.3167 -1.9775 0.6534 10.4913

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