GENERAL INFO

Title: 000296296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186349
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: -562.154569206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4354 -1.3012 1.6479 2.1444

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0330 -81.8490 -84.1274 2.2234 3.0640 0.1909

JOB |

Energies

Energy Value Units
SCF Done: -562.154553780 Eh
Zero-point correction 0.326336 Eh
Thermal correction to Energy 0.341824 Eh
Thermal correction to Enthalpy 0.342768 Eh
Thermal correction to Gibbs Free Energy 0.281771 Eh
Sum of electronic and zero-point Energies -561.828218 Eh
Sum of electronic and thermal Energies -561.812730 Eh
Sum of electronic and thermal Enthalpies -561.811785 Eh
Sum of electronic and thermal Free Energies -561.872782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4479 1.4589 1.5064 2.1443

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9706 -81.9502 -84.1252 1.8403 -3.3587 -0.4839

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