GENERAL INFO

Title: 000258875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160695
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: -884.047668987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2745 -2.8079 -0.4807 5.1368

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1816 -123.3068 -120.4655 -2.1293 -5.7323 -4.1385

JOB |

Energies

Energy Value Units
SCF Done: -884.047624126 Eh
Zero-point correction 0.396268 Eh
Thermal correction to Energy 0.417011 Eh
Thermal correction to Enthalpy 0.417955 Eh
Thermal correction to Gibbs Free Energy 0.345072 Eh
Sum of electronic and zero-point Energies -883.651356 Eh
Sum of electronic and thermal Energies -883.630613 Eh
Sum of electronic and thermal Enthalpies -883.629669 Eh
Sum of electronic and thermal Free Energies -883.702552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2731 2.1941 -1.8216 5.1373

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4170 -118.9213 -124.7915 0.5657 6.5601 3.2837

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