GENERAL INFO

Title: 000154495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: -519.570507433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8364 -0.9826 -1.6633 2.1051

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8540 -69.0615 -72.8231 -0.9611 5.0110 2.8256

JOB |

Energies

Energy Value Units
SCF Done: -519.570473980 Eh
Zero-point correction 0.241865 Eh
Thermal correction to Energy 0.256106 Eh
Thermal correction to Enthalpy 0.257051 Eh
Thermal correction to Gibbs Free Energy 0.202470 Eh
Sum of electronic and zero-point Energies -519.328609 Eh
Sum of electronic and thermal Energies -519.314368 Eh
Sum of electronic and thermal Enthalpies -519.313423 Eh
Sum of electronic and thermal Free Energies -519.368004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6922 -1.9772 0.2071 2.1051

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3367 -68.8676 -72.3414 -2.6656 5.1952 2.4701

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