GENERAL INFO

Title: 000081487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 36 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: -759.974919781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.8576 -0.9913 2.2355 16.0451

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4787 -99.0462 -104.0078 -1.6315 13.3039 1.8941

JOB |

Energies

Energy Value Units
SCF Done: -759.974901462 Eh
Zero-point correction 0.499935 Eh
Thermal correction to Energy 0.524443 Eh
Thermal correction to Enthalpy 0.525387 Eh
Thermal correction to Gibbs Free Energy 0.441741 Eh
Sum of electronic and zero-point Energies -759.474967 Eh
Sum of electronic and thermal Energies -759.450458 Eh
Sum of electronic and thermal Enthalpies -759.449514 Eh
Sum of electronic and thermal Free Energies -759.533161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.7561 0.8665 1.9216 15.8965

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0644 -99.1956 -104.2611 -1.3018 -12.1616 -2.1286

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