GENERAL INFO

Title: 000045840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31596
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: -615.019804039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1531 -2.3392 2.7014 3.7549

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9839 -85.5039 -84.5604 4.1092 -11.2406 0.5993

JOB |

Energies

Energy Value Units
SCF Done: -615.019821281 Eh
Zero-point correction 0.297411 Eh
Thermal correction to Energy 0.311809 Eh
Thermal correction to Enthalpy 0.312753 Eh
Thermal correction to Gibbs Free Energy 0.254982 Eh
Sum of electronic and zero-point Energies -614.722411 Eh
Sum of electronic and thermal Energies -614.708012 Eh
Sum of electronic and thermal Enthalpies -614.707068 Eh
Sum of electronic and thermal Free Energies -614.764840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1623 2.3894 -2.6533 3.7550

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7028 -85.5079 -85.0916 -4.2374 11.3845 0.4566

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