GENERAL INFO

Title: 000133959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -557.977933576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9539 0.5472 0.5596 6.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7903 -60.0612 -67.1236 0.8657 -3.5343 2.2459

JOB |

Energies

Energy Value Units
SCF Done: -557.977905736 Eh
Zero-point correction 0.263679 Eh
Thermal correction to Energy 0.277516 Eh
Thermal correction to Enthalpy 0.278460 Eh
Thermal correction to Gibbs Free Energy 0.223755 Eh
Sum of electronic and zero-point Energies -557.714227 Eh
Sum of electronic and thermal Energies -557.700390 Eh
Sum of electronic and thermal Enthalpies -557.699446 Eh
Sum of electronic and thermal Free Energies -557.754151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1215 -0.7073 -1.0626 5.2781

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9357 -61.2445 -65.5035 -4.5255 1.4848 3.7847

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