GENERAL INFO

Title: 000010314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: -444.415125292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2822 -0.5726 1.0037 1.1895

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2434 -68.1924 -61.4610 1.3446 0.8964 -0.2657

JOB |

Energies

Energy Value Units
SCF Done: -444.415119780 Eh
Zero-point correction 0.242355 Eh
Thermal correction to Energy 0.253598 Eh
Thermal correction to Enthalpy 0.254543 Eh
Thermal correction to Gibbs Free Energy 0.205734 Eh
Sum of electronic and zero-point Energies -444.172765 Eh
Sum of electronic and thermal Energies -444.161521 Eh
Sum of electronic and thermal Enthalpies -444.160577 Eh
Sum of electronic and thermal Free Energies -444.209386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2862 -0.5853 0.9952 1.1895

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2574 -68.1627 -61.5374 1.3413 0.8389 -0.3587

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