GENERAL INFO

Title: 000278568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176863
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: -562.171584889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6079 -0.9096 -0.8561 1.3892

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0416 -85.1169 -82.8135 -5.0642 -2.2251 -4.1190

JOB |

Energies

Energy Value Units
SCF Done: -562.171489489 Eh
Zero-point correction 0.323352 Eh
Thermal correction to Energy 0.339457 Eh
Thermal correction to Enthalpy 0.340401 Eh
Thermal correction to Gibbs Free Energy 0.279800 Eh
Sum of electronic and zero-point Energies -561.848138 Eh
Sum of electronic and thermal Energies -561.832032 Eh
Sum of electronic and thermal Enthalpies -561.831088 Eh
Sum of electronic and thermal Free Energies -561.891690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5536 -0.8547 -0.9442 1.3887

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7307 -83.2869 -83.9568 -5.0424 -3.0597 -4.1077

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