GENERAL INFO

Title: 000019240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -365.857786648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6536 -0.9835 0.2468 1.9397

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6849 -49.0998 -52.2695 -2.5836 3.3472 -0.8276

JOB |

Energies

Energy Value Units
SCF Done: -365.857802027 Eh
Zero-point correction 0.181808 Eh
Thermal correction to Energy 0.192436 Eh
Thermal correction to Enthalpy 0.193380 Eh
Thermal correction to Gibbs Free Energy 0.144580 Eh
Sum of electronic and zero-point Energies -365.675994 Eh
Sum of electronic and thermal Energies -365.665366 Eh
Sum of electronic and thermal Enthalpies -365.664422 Eh
Sum of electronic and thermal Free Energies -365.713222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6670 0.9045 -0.4071 1.9398

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8800 -49.2813 -52.2477 2.3727 -3.5260 -1.1807

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