GENERAL INFO

Title: 000027092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 N 2 O 2
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: -884.086359093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7053 4.1599 0.7029 4.2774

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0814 -111.1081 -126.3711 28.0474 6.1054 0.1370

JOB |

Energies

Energy Value Units
SCF Done: -884.086350379 Eh
Zero-point correction 0.395669 Eh
Thermal correction to Energy 0.418393 Eh
Thermal correction to Enthalpy 0.419338 Eh
Thermal correction to Gibbs Free Energy 0.339503 Eh
Sum of electronic and zero-point Energies -883.690682 Eh
Sum of electronic and thermal Energies -883.667957 Eh
Sum of electronic and thermal Enthalpies -883.667013 Eh
Sum of electronic and thermal Free Energies -883.746847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7309 4.1524 -0.7205 4.2774

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3307 -111.5379 -126.5068 -29.0002 6.1110 0.1159

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