GENERAL INFO

Title: 000259062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21NO2
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: -636.156547315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2853 -2.3113 0.6583 2.7253

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0313 -91.0929 -86.0106 -1.7601 2.4344 1.3749

JOB |

Energies

Energy Value Units
SCF Done: -636.156483063 Eh
Zero-point correction 0.307922 Eh
Thermal correction to Energy 0.323931 Eh
Thermal correction to Enthalpy 0.324875 Eh
Thermal correction to Gibbs Free Energy 0.262669 Eh
Sum of electronic and zero-point Energies -635.848561 Eh
Sum of electronic and thermal Energies -635.832552 Eh
Sum of electronic and thermal Enthalpies -635.831608 Eh
Sum of electronic and thermal Free Energies -635.893814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2945 2.3821 -0.2800 2.7255

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8362 -91.8570 -85.7400 2.1527 -2.0606 0.5598

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