GENERAL INFO

Title: 000093609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65033
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: -615.077851120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6228 -3.5722 -1.3991 4.1655

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0673 -86.7210 -84.7268 -3.3384 -1.9097 -3.0708

JOB |

Energies

Energy Value Units
SCF Done: -615.077732366 Eh
Zero-point correction 0.298933 Eh
Thermal correction to Energy 0.313389 Eh
Thermal correction to Enthalpy 0.314334 Eh
Thermal correction to Gibbs Free Energy 0.257506 Eh
Sum of electronic and zero-point Energies -614.778799 Eh
Sum of electronic and thermal Energies -614.764343 Eh
Sum of electronic and thermal Enthalpies -614.763399 Eh
Sum of electronic and thermal Free Energies -614.820227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5757 -3.4239 1.7744 4.1658

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8370 -86.1533 -85.5160 2.9831 -2.1947 3.3582

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