GENERAL INFO

Title: 000282399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191281
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: -595.661033720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1434 0.0347 -2.0632 2.3591

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2560 -71.8238 -82.5297 -2.1645 5.5690 2.8783

JOB |

Energies

Energy Value Units
SCF Done: -595.661002260 Eh
Zero-point correction 0.258576 Eh
Thermal correction to Energy 0.271323 Eh
Thermal correction to Enthalpy 0.272267 Eh
Thermal correction to Gibbs Free Energy 0.218594 Eh
Sum of electronic and zero-point Energies -595.402426 Eh
Sum of electronic and thermal Energies -595.389679 Eh
Sum of electronic and thermal Enthalpies -595.388735 Eh
Sum of electronic and thermal Free Energies -595.442408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1883 0.0792 -2.0365 2.3591

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7622 -71.5064 -82.4766 -1.6401 -5.8544 -2.2315

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