GENERAL INFO

Title: 000097924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62307
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: -365.912223484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4855 0.6564 1.6436 3.0513

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5106 -48.3048 -48.5660 -1.1745 -3.8020 -0.9653

JOB |

Energies

Energy Value Units
SCF Done: -365.912203855 Eh
Zero-point correction 0.187431 Eh
Thermal correction to Energy 0.195884 Eh
Thermal correction to Enthalpy 0.196829 Eh
Thermal correction to Gibbs Free Energy 0.154760 Eh
Sum of electronic and zero-point Energies -365.724772 Eh
Sum of electronic and thermal Energies -365.716319 Eh
Sum of electronic and thermal Enthalpies -365.715375 Eh
Sum of electronic and thermal Free Energies -365.757444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4732 0.6054 1.6815 3.0513

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4159 -48.2446 -48.7360 -0.9890 -3.9529 -0.9207

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