GENERAL INFO

Title: 000017233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -559.182729413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.3379 -1.7049 -0.0356 13.4464

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.9020 -71.7970 -65.5254 -4.1106 0.2076 0.0100

JOB |

Energies

Energy Value Units
SCF Done: -559.182730062 Eh
Zero-point correction 0.284793 Eh
Thermal correction to Energy 0.299685 Eh
Thermal correction to Enthalpy 0.300629 Eh
Thermal correction to Gibbs Free Energy 0.240558 Eh
Sum of electronic and zero-point Energies -558.897937 Eh
Sum of electronic and thermal Energies -558.883045 Eh
Sum of electronic and thermal Enthalpies -558.882101 Eh
Sum of electronic and thermal Free Energies -558.942172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0649 -2.0172 0.0055 13.2197

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.0823 -71.8744 -65.5258 2.7839 0.0742 -0.0101

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