GENERAL INFO

Title: 000064381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 32 N 2 O 1
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: -888.650604700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4834 -0.7136 3.5495 3.6527

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2676 -125.8532 -134.0039 -2.7283 -4.9249 -3.9955

JOB |

Energies

Energy Value Units
SCF Done: -888.650096277 Eh
Zero-point correction 0.475291 Eh
Thermal correction to Energy 0.494970 Eh
Thermal correction to Enthalpy 0.495914 Eh
Thermal correction to Gibbs Free Energy 0.427514 Eh
Sum of electronic and zero-point Energies -888.174805 Eh
Sum of electronic and thermal Energies -888.155126 Eh
Sum of electronic and thermal Enthalpies -888.154182 Eh
Sum of electronic and thermal Free Energies -888.222582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5056 1.7961 -3.1404 3.6529

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3676 -133.4991 -126.2018 5.2553 -1.6263 4.7583

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