GENERAL INFO

Title: 000013688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -613.822806759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8739 2.8633 -3.1345 4.3345

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0794 -85.9721 -87.5767 -8.4918 9.0730 2.5460

JOB |

Energies

Energy Value Units
SCF Done: -613.822774067 Eh
Zero-point correction 0.275156 Eh
Thermal correction to Energy 0.289318 Eh
Thermal correction to Enthalpy 0.290263 Eh
Thermal correction to Gibbs Free Energy 0.231549 Eh
Sum of electronic and zero-point Energies -613.547618 Eh
Sum of electronic and thermal Energies -613.533456 Eh
Sum of electronic and thermal Enthalpies -613.532511 Eh
Sum of electronic and thermal Free Energies -613.591226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9077 3.2202 2.7564 4.3349

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4095 -86.6366 -86.8982 9.8760 8.2032 -2.6548

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