GENERAL INFO

Title: 000155672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95895
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: -557.972258521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5790 -0.0248 0.1537 10.5802

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6648 -62.7134 -63.5648 -5.2060 -3.0139 -0.0378

JOB |

Energies

Energy Value Units
SCF Done: -557.972194550 Eh
Zero-point correction 0.263738 Eh
Thermal correction to Energy 0.277345 Eh
Thermal correction to Enthalpy 0.278289 Eh
Thermal correction to Gibbs Free Energy 0.223949 Eh
Sum of electronic and zero-point Energies -557.708457 Eh
Sum of electronic and thermal Energies -557.694850 Eh
Sum of electronic and thermal Enthalpies -557.693905 Eh
Sum of electronic and thermal Free Energies -557.748246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1196 -0.2145 0.2540 10.1250

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6820 -62.6692 -63.5560 -6.0598 -1.9291 -0.2174

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