GENERAL INFO

Title: 000057283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -808.918316346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6222 0.8615 -0.2593 4.7089

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1506 -102.7821 -112.5519 -2.7249 -4.8316 1.0806

JOB |

Energies

Energy Value Units
SCF Done: -808.918365666 Eh
Zero-point correction 0.390776 Eh
Thermal correction to Energy 0.412303 Eh
Thermal correction to Enthalpy 0.413247 Eh
Thermal correction to Gibbs Free Energy 0.336497 Eh
Sum of electronic and zero-point Energies -808.527590 Eh
Sum of electronic and thermal Energies -808.506063 Eh
Sum of electronic and thermal Enthalpies -808.505119 Eh
Sum of electronic and thermal Free Energies -808.581868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6840 0.0618 -0.4766 4.7086

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5329 -104.8323 -113.1279 -8.2552 -6.8086 0.3050

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