GENERAL INFO

Title: 000282140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17NO
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: -558.598163326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0185 4.2993 -0.2758 4.4269

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4831 -91.9654 -72.7958 -4.1195 -0.3811 -1.9698

JOB |

Energies

Energy Value Units
SCF Done: -558.598162685 Eh
Zero-point correction 0.262435 Eh
Thermal correction to Energy 0.273805 Eh
Thermal correction to Enthalpy 0.274749 Eh
Thermal correction to Gibbs Free Energy 0.226058 Eh
Sum of electronic and zero-point Energies -558.335728 Eh
Sum of electronic and thermal Energies -558.324358 Eh
Sum of electronic and thermal Enthalpies -558.323413 Eh
Sum of electronic and thermal Free Energies -558.372105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8676 -4.3343 -0.2364 4.4266

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2029 -92.4467 -72.8252 -3.5968 0.4556 2.1969

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