GENERAL INFO

Title: 000128446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -754.006716703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2345 3.9864 -1.4250 9.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8525 -90.6783 -91.0486 -9.7623 -1.5660 -3.8214

JOB |

Energies

Energy Value Units
SCF Done: -754.006652745 Eh
Zero-point correction 0.391991 Eh
Thermal correction to Energy 0.410415 Eh
Thermal correction to Enthalpy 0.411359 Eh
Thermal correction to Gibbs Free Energy 0.346926 Eh
Sum of electronic and zero-point Energies -753.614662 Eh
Sum of electronic and thermal Energies -753.596238 Eh
Sum of electronic and thermal Enthalpies -753.595294 Eh
Sum of electronic and thermal Free Energies -753.659727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6762 -3.8293 -1.5529 8.7178

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6825 -91.1991 -90.7244 -9.2412 1.3744 3.7572

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