GENERAL INFO

Title: 000223426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131830
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: -556.382196659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2427 -1.3546 2.2354 4.9832

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1740 -72.5894 -72.8661 -0.2719 -5.7650 2.7969

JOB |

Energies

Energy Value Units
SCF Done: -556.382172236 Eh
Zero-point correction 0.224932 Eh
Thermal correction to Energy 0.239149 Eh
Thermal correction to Enthalpy 0.240093 Eh
Thermal correction to Gibbs Free Energy 0.182849 Eh
Sum of electronic and zero-point Energies -556.157240 Eh
Sum of electronic and thermal Energies -556.143023 Eh
Sum of electronic and thermal Enthalpies -556.142079 Eh
Sum of electronic and thermal Free Energies -556.199323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6794 2.6513 2.0659 4.9835

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5878 -74.0202 -72.1921 2.0861 4.5353 -4.1767

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