GENERAL INFO

Title: 000276522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17NO2
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: -595.667286289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7009 -5.2792 1.6152 5.5650

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3266 -89.7907 -80.2431 5.3258 -1.5700 1.4794

JOB |

Energies

Energy Value Units
SCF Done: -595.667297768 Eh
Zero-point correction 0.253154 Eh
Thermal correction to Energy 0.269141 Eh
Thermal correction to Enthalpy 0.270085 Eh
Thermal correction to Gibbs Free Energy 0.206376 Eh
Sum of electronic and zero-point Energies -595.414144 Eh
Sum of electronic and thermal Energies -595.398157 Eh
Sum of electronic and thermal Enthalpies -595.397213 Eh
Sum of electronic and thermal Free Energies -595.460922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0582 -4.4984 -3.1010 5.5652

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7393 -90.5307 -83.6453 -3.3202 -1.8496 -6.0548

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