GENERAL INFO

Title: 000205871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H30N2O2
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: -886.502062592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0003 -0.0013 0.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5209 -138.3823 -121.6011 -20.8900 2.7197 1.4693

JOB |

Energies

Energy Value Units
SCF Done: -886.502066393 Eh
Zero-point correction 0.441451 Eh
Thermal correction to Energy 0.465094 Eh
Thermal correction to Enthalpy 0.466038 Eh
Thermal correction to Gibbs Free Energy 0.385013 Eh
Sum of electronic and zero-point Energies -886.060615 Eh
Sum of electronic and thermal Energies -886.036973 Eh
Sum of electronic and thermal Enthalpies -886.036029 Eh
Sum of electronic and thermal Free Energies -886.117053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0002 0.0013 0.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1294 -138.8549 -121.5196 20.8602 -2.1128 0.9600

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