GENERAL INFO

Title: 000094867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 25 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: -638.477020049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4418 -1.0053 1.3098 2.1920

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3847 -89.7864 -82.1955 -1.5798 -0.0390 5.5272

JOB |

Energies

Energy Value Units
SCF Done: -638.477014270 Eh
Zero-point correction 0.348319 Eh
Thermal correction to Energy 0.367386 Eh
Thermal correction to Enthalpy 0.368330 Eh
Thermal correction to Gibbs Free Energy 0.299210 Eh
Sum of electronic and zero-point Energies -638.128695 Eh
Sum of electronic and thermal Energies -638.109629 Eh
Sum of electronic and thermal Enthalpies -638.108684 Eh
Sum of electronic and thermal Free Energies -638.177804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5740 -0.4976 -1.4429 2.1925

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2337 -89.8448 -82.3497 -1.5496 3.1831 -4.9115

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