GENERAL INFO

Title: 000221564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H25NO
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: -601.395379034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3355 -1.2556 2.9242 3.4512

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7952 -86.6488 -95.8411 -0.5094 2.1130 3.8579

JOB |

Energies

Energy Value Units
SCF Done: -601.395381004 Eh
Zero-point correction 0.348830 Eh
Thermal correction to Energy 0.367547 Eh
Thermal correction to Enthalpy 0.368492 Eh
Thermal correction to Gibbs Free Energy 0.301794 Eh
Sum of electronic and zero-point Energies -601.046551 Eh
Sum of electronic and thermal Energies -601.027834 Eh
Sum of electronic and thermal Enthalpies -601.026889 Eh
Sum of electronic and thermal Free Energies -601.093587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4277 1.0009 -2.9787 3.4515

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5982 -86.5130 -96.3725 0.2481 -1.9220 3.8405

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