GENERAL INFO

Title: 000142193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 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: -482.463128621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9724 -2.1025 3.2270 3.9724

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1930 -67.2434 -72.5758 1.7749 -3.3504 4.7933

JOB |

Energies

Energy Value Units
SCF Done: -482.463117926 Eh
Zero-point correction 0.248273 Eh
Thermal correction to Energy 0.259650 Eh
Thermal correction to Enthalpy 0.260594 Eh
Thermal correction to Gibbs Free Energy 0.211750 Eh
Sum of electronic and zero-point Energies -482.214845 Eh
Sum of electronic and thermal Energies -482.203468 Eh
Sum of electronic and thermal Enthalpies -482.202524 Eh
Sum of electronic and thermal Free Energies -482.251368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0477 2.5728 3.0264 3.9725

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1455 -69.4297 -72.0395 0.8934 1.4812 -6.2529

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