GENERAL INFO

Title: 000296898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189390
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: -613.851496985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0496 5.6006 0.8471 5.6645

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5364 -86.9609 -84.7945 -13.4630 -0.9857 -0.4478

JOB |

Energies

Energy Value Units
SCF Done: -613.851450293 Eh
Zero-point correction 0.274233 Eh
Thermal correction to Energy 0.287827 Eh
Thermal correction to Enthalpy 0.288772 Eh
Thermal correction to Gibbs Free Energy 0.232635 Eh
Sum of electronic and zero-point Energies -613.577217 Eh
Sum of electronic and thermal Energies -613.563623 Eh
Sum of electronic and thermal Enthalpies -613.562679 Eh
Sum of electronic and thermal Free Energies -613.618816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0730 5.6586 0.2447 5.6643

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3522 -87.4043 -84.8573 13.2507 1.2441 -0.8640

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