GENERAL INFO

Title: 000108346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 N 2 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: -612.841371217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0582 1.1509 2.3421 5.6917

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4112 -76.6126 -79.5261 -4.5706 1.6718 -1.9319

JOB |

Energies

Energy Value Units
SCF Done: -612.841389054 Eh
Zero-point correction 0.265039 Eh
Thermal correction to Energy 0.279346 Eh
Thermal correction to Enthalpy 0.280290 Eh
Thermal correction to Gibbs Free Energy 0.226363 Eh
Sum of electronic and zero-point Energies -612.576350 Eh
Sum of electronic and thermal Energies -612.562043 Eh
Sum of electronic and thermal Enthalpies -612.561099 Eh
Sum of electronic and thermal Free Energies -612.615026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1986 -1.3959 -1.8478 5.6911

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9769 -82.6935 -78.9247 7.2239 1.5474 1.7180

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