GENERAL INFO

Title: 000057662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 1 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: -828.823875544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6422 -3.5529 0.7991 4.4993

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4193 -109.7900 -118.3072 18.2005 4.3562 -2.8860

JOB |

Energies

Energy Value Units
SCF Done: -828.823871597 Eh
Zero-point correction 0.378452 Eh
Thermal correction to Energy 0.399853 Eh
Thermal correction to Enthalpy 0.400797 Eh
Thermal correction to Gibbs Free Energy 0.325975 Eh
Sum of electronic and zero-point Energies -828.445420 Eh
Sum of electronic and thermal Energies -828.424018 Eh
Sum of electronic and thermal Enthalpies -828.423074 Eh
Sum of electronic and thermal Free Energies -828.497896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6284 3.5447 -0.8776 4.4993

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2283 -109.9082 -118.1172 -18.7208 -4.1588 -2.4817

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