GENERAL INFO

Title: 000262210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H19NO
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: -559.713021300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3431 1.1078 0.0335 1.7414

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0611 -91.0184 -77.3974 7.5031 -1.9239 2.0499

JOB |

Energies

Energy Value Units
SCF Done: -559.712985034 Eh
Zero-point correction 0.280983 Eh
Thermal correction to Energy 0.294378 Eh
Thermal correction to Enthalpy 0.295322 Eh
Thermal correction to Gibbs Free Energy 0.241339 Eh
Sum of electronic and zero-point Energies -559.432002 Eh
Sum of electronic and thermal Energies -559.418607 Eh
Sum of electronic and thermal Enthalpies -559.417663 Eh
Sum of electronic and thermal Free Energies -559.471646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3844 -1.0553 0.0558 1.7416

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8131 -89.8863 -77.8042 -7.7878 2.5862 2.9679

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