GENERAL INFO

Title: 000027368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18608
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: -828.785244716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8719 -0.4049 -2.2780 2.4725

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6761 -110.4114 -117.9875 0.4302 -2.3522 -1.9713

JOB |

Energies

Energy Value Units
SCF Done: -828.785160035 Eh
Zero-point correction 0.378303 Eh
Thermal correction to Energy 0.399958 Eh
Thermal correction to Enthalpy 0.400902 Eh
Thermal correction to Gibbs Free Energy 0.323390 Eh
Sum of electronic and zero-point Energies -828.406857 Eh
Sum of electronic and thermal Energies -828.385202 Eh
Sum of electronic and thermal Enthalpies -828.384258 Eh
Sum of electronic and thermal Free Energies -828.461770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9333 -0.4516 -2.2451 2.4729

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2543 -110.4154 -117.8055 0.7096 -1.4334 -2.1909

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