GENERAL INFO

Title: 000085192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 25 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: -563.349274044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3386 2.0816 -0.9885 2.3291

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6981 -85.6338 -83.0131 -7.8750 7.7952 2.3194

JOB |

Energies

Energy Value Units
SCF Done: -563.349264919 Eh
Zero-point correction 0.345857 Eh
Thermal correction to Energy 0.363997 Eh
Thermal correction to Enthalpy 0.364942 Eh
Thermal correction to Gibbs Free Energy 0.296999 Eh
Sum of electronic and zero-point Energies -563.003408 Eh
Sum of electronic and thermal Energies -562.985267 Eh
Sum of electronic and thermal Enthalpies -562.984323 Eh
Sum of electronic and thermal Free Energies -563.052266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3513 2.0027 1.1358 2.3290

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5607 -85.3718 -83.4825 7.2271 8.2845 -2.5861

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