GENERAL INFO

Title: 000280351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O
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: -612.717174645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8520 -2.6630 2.9784 4.4037

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2120 -84.7223 -83.2533 0.7491 -3.3853 -5.3370

JOB |

Energies

Energy Value Units
SCF Done: -612.717170868 Eh
Zero-point correction 0.252372 Eh
Thermal correction to Energy 0.267098 Eh
Thermal correction to Enthalpy 0.268042 Eh
Thermal correction to Gibbs Free Energy 0.208300 Eh
Sum of electronic and zero-point Energies -612.464799 Eh
Sum of electronic and thermal Energies -612.450073 Eh
Sum of electronic and thermal Enthalpies -612.449128 Eh
Sum of electronic and thermal Free Energies -612.508871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8924 -3.9752 0.0950 4.4037

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9194 -78.8273 -89.4760 -2.0285 -1.2134 0.0662

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