GENERAL INFO

Title: 000061081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 29 N 1 O 3
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: -830.205939285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0857 3.1919 -0.2587 4.4471

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9242 -114.8555 -111.7420 4.0912 -1.0322 12.8207

JOB |

Energies

Energy Value Units
SCF Done: -830.205924725 Eh
Zero-point correction 0.414892 Eh
Thermal correction to Energy 0.438606 Eh
Thermal correction to Enthalpy 0.439550 Eh
Thermal correction to Gibbs Free Energy 0.356871 Eh
Sum of electronic and zero-point Energies -829.791033 Eh
Sum of electronic and thermal Energies -829.767319 Eh
Sum of electronic and thermal Enthalpies -829.766375 Eh
Sum of electronic and thermal Free Energies -829.849054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0842 3.1857 0.3415 4.4472

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6626 -114.0029 -112.7897 -3.9885 -0.7537 -13.0746

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