GENERAL INFO

Title: 000251481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17NO2
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: -557.654495291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6092 1.9195 -0.8813 2.6553

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9449 -77.1448 -73.5499 5.6866 -0.0918 1.5648

JOB |

Energies

Energy Value Units
SCF Done: -557.654397554 Eh
Zero-point correction 0.252601 Eh
Thermal correction to Energy 0.265629 Eh
Thermal correction to Enthalpy 0.266573 Eh
Thermal correction to Gibbs Free Energy 0.212710 Eh
Sum of electronic and zero-point Energies -557.401796 Eh
Sum of electronic and thermal Energies -557.388768 Eh
Sum of electronic and thermal Enthalpies -557.387824 Eh
Sum of electronic and thermal Free Energies -557.441687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7162 -1.9514 -0.5469 2.6556

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5100 -77.1990 -73.1528 6.2876 -0.8091 -1.0181

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