GENERAL INFO

Title: 000143624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 1 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: -558.578772199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3974 1.0474 0.0059 2.6162

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4176 -75.8267 -78.7806 5.5000 -3.0472 -2.2563

JOB |

Energies

Energy Value Units
SCF Done: -558.578774847 Eh
Zero-point correction 0.257949 Eh
Thermal correction to Energy 0.272387 Eh
Thermal correction to Enthalpy 0.273331 Eh
Thermal correction to Gibbs Free Energy 0.214744 Eh
Sum of electronic and zero-point Energies -558.320826 Eh
Sum of electronic and thermal Energies -558.306388 Eh
Sum of electronic and thermal Enthalpies -558.305444 Eh
Sum of electronic and thermal Free Energies -558.364031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4004 -0.9485 0.4303 2.6167

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0000 -74.6889 -80.0974 6.0833 0.8362 0.5295

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