GENERAL INFO

Title: 000259615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15NO2
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: -556.405664835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1486 -0.9811 -2.3180 2.7668

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1373 -73.6344 -73.9551 4.7388 2.4518 -2.8326

JOB |

Energies

Energy Value Units
SCF Done: -556.405718384 Eh
Zero-point correction 0.229738 Eh
Thermal correction to Energy 0.241965 Eh
Thermal correction to Enthalpy 0.242909 Eh
Thermal correction to Gibbs Free Energy 0.190519 Eh
Sum of electronic and zero-point Energies -556.175980 Eh
Sum of electronic and thermal Energies -556.163754 Eh
Sum of electronic and thermal Enthalpies -556.162810 Eh
Sum of electronic and thermal Free Energies -556.215199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1025 -2.0817 1.4514 2.7669

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9335 -76.5951 -70.6326 -5.0934 -1.0001 1.0576

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