GENERAL INFO

Title: 000278951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174683
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: -562.160885511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6207 0.5344 -1.3756 2.1919

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8497 -87.4469 -80.9933 2.9225 -8.0451 4.4438

JOB |

Energies

Energy Value Units
SCF Done: -562.160780308 Eh
Zero-point correction 0.324789 Eh
Thermal correction to Energy 0.340404 Eh
Thermal correction to Enthalpy 0.341348 Eh
Thermal correction to Gibbs Free Energy 0.282812 Eh
Sum of electronic and zero-point Energies -561.835991 Eh
Sum of electronic and thermal Energies -561.820376 Eh
Sum of electronic and thermal Enthalpies -561.819432 Eh
Sum of electronic and thermal Free Energies -561.877968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7118 0.1142 1.3636 2.1915

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3239 -85.8165 -80.9998 -0.7325 8.9902 1.7128

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