GENERAL INFO

Title: 000244267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149363
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: -559.798307700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5991 1.1347 -2.1705 4.3534

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1553 -78.7809 -77.4361 1.8433 -6.5816 -2.2674

JOB |

Energies

Energy Value Units
SCF Done: -559.798287394 Eh
Zero-point correction 0.281602 Eh
Thermal correction to Energy 0.294850 Eh
Thermal correction to Enthalpy 0.295795 Eh
Thermal correction to Gibbs Free Energy 0.242878 Eh
Sum of electronic and zero-point Energies -559.516685 Eh
Sum of electronic and thermal Energies -559.503437 Eh
Sum of electronic and thermal Enthalpies -559.502493 Eh
Sum of electronic and thermal Free Energies -559.555409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6579 0.8427 -2.2041 4.3530

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2570 -78.4177 -77.7728 0.5959 -6.6062 -2.9075

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