GENERAL INFO

Title: 000276983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174349
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: -562.161549490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8024 -1.6576 -1.2115 2.7320

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2864 -81.4761 -83.6478 7.9055 5.8226 -0.0807

JOB |

Energies

Energy Value Units
SCF Done: -562.161514757 Eh
Zero-point correction 0.324325 Eh
Thermal correction to Energy 0.340142 Eh
Thermal correction to Enthalpy 0.341086 Eh
Thermal correction to Gibbs Free Energy 0.281674 Eh
Sum of electronic and zero-point Energies -561.837190 Eh
Sum of electronic and thermal Energies -561.821373 Eh
Sum of electronic and thermal Enthalpies -561.820429 Eh
Sum of electronic and thermal Free Energies -561.879841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6830 1.5371 1.5066 2.7322

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9162 -83.6000 -82.6621 -7.9591 -6.8883 -0.1475

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