GENERAL INFO

Title: 000205504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H19NO2
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: -634.945871369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4198 0.3096 -2.2571 2.6844

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8774 -79.6533 -89.0687 3.7804 -6.5553 0.5647

JOB |

Energies

Energy Value Units
SCF Done: -634.946020191 Eh
Zero-point correction 0.287303 Eh
Thermal correction to Energy 0.301253 Eh
Thermal correction to Enthalpy 0.302197 Eh
Thermal correction to Gibbs Free Energy 0.245469 Eh
Sum of electronic and zero-point Energies -634.658718 Eh
Sum of electronic and thermal Energies -634.644767 Eh
Sum of electronic and thermal Enthalpies -634.643823 Eh
Sum of electronic and thermal Free Energies -634.700551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3628 -0.5134 -2.2552 2.6845

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0546 -80.4141 -89.3503 4.3606 6.3531 -1.4659

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