GENERAL INFO

Title: 000299327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188148
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: -613.896694855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7819 -3.7710 0.8571 4.7638

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2034 -85.3346 -83.9941 -13.1092 1.2136 0.5911

JOB |

Energies

Energy Value Units
SCF Done: -613.896678021 Eh
Zero-point correction 0.279359 Eh
Thermal correction to Energy 0.291536 Eh
Thermal correction to Enthalpy 0.292480 Eh
Thermal correction to Gibbs Free Energy 0.240921 Eh
Sum of electronic and zero-point Energies -613.617319 Eh
Sum of electronic and thermal Energies -613.605142 Eh
Sum of electronic and thermal Enthalpies -613.604198 Eh
Sum of electronic and thermal Free Energies -613.655757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7339 -3.8271 -0.7573 4.7639

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6505 -85.8430 -83.9715 13.0369 0.7408 -0.7317

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