GENERAL INFO

Title: 000258238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161151
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: -884.026268130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6924 0.6378 1.9261 2.6422

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4996 -115.3876 -127.1532 8.1314 11.8886 1.3274

JOB |

Energies

Energy Value Units
SCF Done: -884.026251675 Eh
Zero-point correction 0.397135 Eh
Thermal correction to Energy 0.418369 Eh
Thermal correction to Enthalpy 0.419313 Eh
Thermal correction to Gibbs Free Energy 0.344927 Eh
Sum of electronic and zero-point Energies -883.629116 Eh
Sum of electronic and thermal Energies -883.607883 Eh
Sum of electronic and thermal Enthalpies -883.606939 Eh
Sum of electronic and thermal Free Energies -883.681325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7453 -0.0351 1.9840 2.6426

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2905 -117.2347 -126.1117 4.9247 -13.4249 -3.8814

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