GENERAL INFO

Title: 000112012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 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: -557.595641268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3339 -6.1348 0.2665 6.2838

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4648 -80.9771 -78.9580 -4.9085 -7.5157 -3.3190

JOB |

Energies

Energy Value Units
SCF Done: -557.595622708 Eh
Zero-point correction 0.247187 Eh
Thermal correction to Energy 0.261982 Eh
Thermal correction to Enthalpy 0.262926 Eh
Thermal correction to Gibbs Free Energy 0.205091 Eh
Sum of electronic and zero-point Energies -557.348436 Eh
Sum of electronic and thermal Energies -557.333641 Eh
Sum of electronic and thermal Enthalpies -557.332697 Eh
Sum of electronic and thermal Free Energies -557.390532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4200 6.0570 0.8842 6.2837

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7346 -82.2124 -76.5638 -7.2938 8.0900 1.6064

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