GENERAL INFO

Title: 000118094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 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: -558.807687544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7394 -1.8375 -0.4050 2.0217

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7919 -78.7261 -74.5001 8.8559 -3.8056 0.1013

JOB |

Energies

Energy Value Units
SCF Done: -558.807685500 Eh
Zero-point correction 0.270442 Eh
Thermal correction to Energy 0.286180 Eh
Thermal correction to Enthalpy 0.287124 Eh
Thermal correction to Gibbs Free Energy 0.225898 Eh
Sum of electronic and zero-point Energies -558.537243 Eh
Sum of electronic and thermal Energies -558.521506 Eh
Sum of electronic and thermal Enthalpies -558.520562 Eh
Sum of electronic and thermal Free Energies -558.581787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8033 1.8203 -0.3593 2.0219

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2270 -78.1300 -74.6230 8.9614 3.9393 -0.1753

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