GENERAL INFO

Title: 000109001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85625
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: -537.756140586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2870 3.1691 2.2282 5.0806

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0562 -76.5639 -76.1741 8.1047 5.6760 0.7625

JOB |

Energies

Energy Value Units
SCF Done: -537.756132312 Eh
Zero-point correction 0.260797 Eh
Thermal correction to Energy 0.276215 Eh
Thermal correction to Enthalpy 0.277160 Eh
Thermal correction to Gibbs Free Energy 0.216938 Eh
Sum of electronic and zero-point Energies -537.495335 Eh
Sum of electronic and thermal Energies -537.479917 Eh
Sum of electronic and thermal Enthalpies -537.478973 Eh
Sum of electronic and thermal Free Energies -537.539194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0782 3.8209 1.3195 5.0809

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9712 -76.6217 -76.9500 8.2207 3.4284 0.1605

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