GENERAL INFO

Title: 000239251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H23NO
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: -562.202556284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4439 -0.9496 -2.9542 3.9499

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7000 -80.2168 -83.1403 -7.2158 -10.3404 -0.9835

JOB |

Energies

Energy Value Units
SCF Done: -562.202498743 Eh
Zero-point correction 0.323990 Eh
Thermal correction to Energy 0.341140 Eh
Thermal correction to Enthalpy 0.342084 Eh
Thermal correction to Gibbs Free Energy 0.275070 Eh
Sum of electronic and zero-point Energies -561.878508 Eh
Sum of electronic and thermal Energies -561.861359 Eh
Sum of electronic and thermal Enthalpies -561.860414 Eh
Sum of electronic and thermal Free Energies -561.927429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3649 0.7374 3.0766 3.9499

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4177 -80.0220 -84.1376 6.4303 11.4399 -0.9370

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