GENERAL INFO

Title: 000115441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -615.071987609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5560 -0.7367 3.1915 4.1547

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5665 -85.0853 -87.2558 4.6567 -8.7126 2.6813

JOB |

Energies

Energy Value Units
SCF Done: -615.071983166 Eh
Zero-point correction 0.298824 Eh
Thermal correction to Energy 0.313363 Eh
Thermal correction to Enthalpy 0.314307 Eh
Thermal correction to Gibbs Free Energy 0.256833 Eh
Sum of electronic and zero-point Energies -614.773160 Eh
Sum of electronic and thermal Energies -614.758621 Eh
Sum of electronic and thermal Enthalpies -614.757676 Eh
Sum of electronic and thermal Free Energies -614.815150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5067 0.4871 -3.2768 4.1543

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3705 -84.6365 -87.9576 -3.8382 9.1269 2.4004

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