GENERAL INFO

Title: 000008890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 33 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: -833.592247683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5940 2.4021 1.1601 4.4758

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4472 -123.4546 -124.1313 13.1825 12.4566 -2.2367

JOB |

Energies

Energy Value Units
SCF Done: -833.592213013 Eh
Zero-point correction 0.468763 Eh
Thermal correction to Energy 0.493194 Eh
Thermal correction to Enthalpy 0.494139 Eh
Thermal correction to Gibbs Free Energy 0.410852 Eh
Sum of electronic and zero-point Energies -833.123450 Eh
Sum of electronic and thermal Energies -833.099019 Eh
Sum of electronic and thermal Enthalpies -833.098074 Eh
Sum of electronic and thermal Free Energies -833.181361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5006 2.5248 -1.1855 4.4760

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9776 -124.2968 -124.3860 -13.6451 12.6542 2.8253

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