GENERAL INFO

Title: 000220533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26N2O2
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: -883.990797725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5491 0.3803 -0.1590 6.5620

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5061 -119.0704 -123.5453 0.9478 5.1158 -2.0141

JOB |

Energies

Energy Value Units
SCF Done: -883.990754697 Eh
Zero-point correction 0.393394 Eh
Thermal correction to Energy 0.415807 Eh
Thermal correction to Enthalpy 0.416751 Eh
Thermal correction to Gibbs Free Energy 0.338289 Eh
Sum of electronic and zero-point Energies -883.597360 Eh
Sum of electronic and thermal Energies -883.574948 Eh
Sum of electronic and thermal Enthalpies -883.574003 Eh
Sum of electronic and thermal Free Energies -883.652465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5458 -0.4495 -0.1062 6.5620

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1295 -119.2816 -123.4748 1.7754 -5.5095 2.2781

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