GENERAL INFO

Title: 000090542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 N 2 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: -537.771166426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5144 -5.0746 -0.4606 5.1214

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5506 -81.3290 -74.5167 5.1554 -4.6146 -0.6781

JOB |

Energies

Energy Value Units
SCF Done: -537.771155393 Eh
Zero-point correction 0.265901 Eh
Thermal correction to Energy 0.279125 Eh
Thermal correction to Enthalpy 0.280069 Eh
Thermal correction to Gibbs Free Energy 0.225433 Eh
Sum of electronic and zero-point Energies -537.505254 Eh
Sum of electronic and thermal Energies -537.492031 Eh
Sum of electronic and thermal Enthalpies -537.491087 Eh
Sum of electronic and thermal Free Energies -537.545722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4227 -5.1030 0.0914 5.1213

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3402 -82.0796 -74.4443 -4.1839 -4.9996 0.0185

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