GENERAL INFO

Title: 000282807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19NO3
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: -672.012735262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0682 -1.4207 1.5358 2.0933

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4450 -86.2748 -86.1281 -3.1297 -6.2906 -1.7051

JOB |

Energies

Energy Value Units
SCF Done: -672.012643922 Eh
Zero-point correction 0.282795 Eh
Thermal correction to Energy 0.298493 Eh
Thermal correction to Enthalpy 0.299437 Eh
Thermal correction to Gibbs Free Energy 0.239323 Eh
Sum of electronic and zero-point Energies -671.729849 Eh
Sum of electronic and thermal Energies -671.714151 Eh
Sum of electronic and thermal Enthalpies -671.713207 Eh
Sum of electronic and thermal Free Energies -671.773321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0820 -0.9810 -1.8473 2.0932

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1719 -87.4644 -85.3813 6.9312 -0.8541 1.3785

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