GENERAL INFO

Title: 000276989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H25NO
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: -563.352583410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1626 -2.4244 -1.3354 2.7727

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8191 -92.2867 -79.2748 -9.4006 -6.8047 -3.7566

JOB |

Energies

Energy Value Units
SCF Done: -563.352578754 Eh
Zero-point correction 0.345302 Eh
Thermal correction to Energy 0.363244 Eh
Thermal correction to Enthalpy 0.364188 Eh
Thermal correction to Gibbs Free Energy 0.297189 Eh
Sum of electronic and zero-point Energies -563.007277 Eh
Sum of electronic and thermal Energies -562.989335 Eh
Sum of electronic and thermal Enthalpies -562.988391 Eh
Sum of electronic and thermal Free Energies -563.055390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1432 2.4173 -1.3506 2.7727

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6441 -92.2418 -79.4955 -9.3406 6.9543 3.9714

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