GENERAL INFO

Title: 000282258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18N2O
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: -613.871143939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7335 -2.9335 1.1224 4.1638

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2658 -85.3551 -77.1250 -9.7329 2.1757 -0.4638

JOB |

Energies

Energy Value Units
SCF Done: -613.871185009 Eh
Zero-point correction 0.280389 Eh
Thermal correction to Energy 0.292304 Eh
Thermal correction to Enthalpy 0.293248 Eh
Thermal correction to Gibbs Free Energy 0.243458 Eh
Sum of electronic and zero-point Energies -613.590796 Eh
Sum of electronic and thermal Energies -613.578881 Eh
Sum of electronic and thermal Enthalpies -613.577937 Eh
Sum of electronic and thermal Free Energies -613.627727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7382 2.8622 1.2834 4.1638

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4075 -85.2249 -77.2727 -9.5341 -3.1291 -0.0413

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