GENERAL INFO

Title: 000050636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32787
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: -884.096763739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2550 -3.3352 0.3260 3.5784

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5875 -120.3226 -123.4706 20.5879 5.5555 1.0218

JOB |

Energies

Energy Value Units
SCF Done: -884.096763524 Eh
Zero-point correction 0.394726 Eh
Thermal correction to Energy 0.417411 Eh
Thermal correction to Enthalpy 0.418355 Eh
Thermal correction to Gibbs Free Energy 0.340155 Eh
Sum of electronic and zero-point Energies -883.702038 Eh
Sum of electronic and thermal Energies -883.679353 Eh
Sum of electronic and thermal Enthalpies -883.678409 Eh
Sum of electronic and thermal Free Energies -883.756609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2210 3.3476 -0.3275 3.5784

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2246 -120.2464 -123.6103 -21.5357 -5.0282 0.6691

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