GENERAL INFO

Title: 000070928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 31 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -757.238914740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1882 1.4768 -3.2311 4.1724

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8020 -108.5965 -115.5773 12.1055 -15.9756 1.9151

JOB |

Energies

Energy Value Units
SCF Done: -757.238922985 Eh
Zero-point correction 0.440352 Eh
Thermal correction to Energy 0.463683 Eh
Thermal correction to Enthalpy 0.464628 Eh
Thermal correction to Gibbs Free Energy 0.383026 Eh
Sum of electronic and zero-point Energies -756.798571 Eh
Sum of electronic and thermal Energies -756.775240 Eh
Sum of electronic and thermal Enthalpies -756.774295 Eh
Sum of electronic and thermal Free Energies -756.855897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1564 1.5520 -3.2172 4.1724

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2445 -108.7223 -115.8814 12.7579 -16.5062 2.2370

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