GENERAL INFO

Title: 000032509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 31 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: -832.379649649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9526 -0.7743 -2.5591 2.8383

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2777 -117.9842 -126.1910 -1.1586 2.4013 -3.6212

JOB |

Energies

Energy Value Units
SCF Done: -832.379637293 Eh
Zero-point correction 0.446455 Eh
Thermal correction to Energy 0.469364 Eh
Thermal correction to Enthalpy 0.470309 Eh
Thermal correction to Gibbs Free Energy 0.391807 Eh
Sum of electronic and zero-point Energies -831.933182 Eh
Sum of electronic and thermal Energies -831.910273 Eh
Sum of electronic and thermal Enthalpies -831.909329 Eh
Sum of electronic and thermal Free Energies -831.987830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9587 0.6994 -2.5782 2.8382

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2343 -117.8083 -126.4523 -1.2303 -2.3395 3.4513

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