GENERAL INFO

Title: 000246774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151451
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: -556.450546521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1295 0.6858 -0.4612 2.2843

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1673 -75.5915 -79.8554 1.4201 -4.6145 8.7101

JOB |

Energies

Energy Value Units
SCF Done: -556.450469628 Eh
Zero-point correction 0.229784 Eh
Thermal correction to Energy 0.242251 Eh
Thermal correction to Enthalpy 0.243196 Eh
Thermal correction to Gibbs Free Energy 0.190024 Eh
Sum of electronic and zero-point Energies -556.220686 Eh
Sum of electronic and thermal Energies -556.208218 Eh
Sum of electronic and thermal Enthalpies -556.207274 Eh
Sum of electronic and thermal Free Energies -556.260446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0817 -0.8932 0.2959 2.2845

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6789 -85.7273 -70.1075 4.2915 2.9027 -3.5081

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