GENERAL INFO

Title: 000232661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19NO2
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: -596.904214029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1441 2.1569 1.2335 2.7354

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3705 -84.0964 -80.8078 -0.4860 -0.5847 -2.3801

JOB |

Energies

Energy Value Units
SCF Done: -596.904237673 Eh
Zero-point correction 0.280631 Eh
Thermal correction to Energy 0.294127 Eh
Thermal correction to Enthalpy 0.295071 Eh
Thermal correction to Gibbs Free Energy 0.239992 Eh
Sum of electronic and zero-point Energies -596.623607 Eh
Sum of electronic and thermal Energies -596.610111 Eh
Sum of electronic and thermal Enthalpies -596.609167 Eh
Sum of electronic and thermal Free Energies -596.664245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2989 -2.3517 -0.5156 2.7356

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3280 -85.3247 -79.7183 1.5989 0.5267 -0.9694

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