GENERAL INFO

Title: 000059801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -613.853483033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4059 -2.4220 -1.1294 3.5958

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9979 -79.1847 -83.3000 -11.7133 4.0938 1.4043

JOB |

Energies

Energy Value Units
SCF Done: -613.853465317 Eh
Zero-point correction 0.272928 Eh
Thermal correction to Energy 0.287734 Eh
Thermal correction to Enthalpy 0.288678 Eh
Thermal correction to Gibbs Free Energy 0.231390 Eh
Sum of electronic and zero-point Energies -613.580537 Eh
Sum of electronic and thermal Energies -613.565732 Eh
Sum of electronic and thermal Enthalpies -613.564788 Eh
Sum of electronic and thermal Free Energies -613.622075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7339 -2.2905 -0.4579 3.5959

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6769 -77.5234 -85.0845 -11.4466 2.9934 3.6071

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