GENERAL INFO

Title: 000220403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17NO3
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: -670.800259436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5452 4.0132 0.8444 5.4210

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2807 -95.4594 -91.2736 11.7480 5.7993 -8.3454

JOB |

Energies

Energy Value Units
SCF Done: -670.800254715 Eh
Zero-point correction 0.257549 Eh
Thermal correction to Energy 0.274664 Eh
Thermal correction to Enthalpy 0.275608 Eh
Thermal correction to Gibbs Free Energy 0.209542 Eh
Sum of electronic and zero-point Energies -670.542706 Eh
Sum of electronic and thermal Energies -670.525591 Eh
Sum of electronic and thermal Enthalpies -670.524647 Eh
Sum of electronic and thermal Free Energies -670.590712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8776 -3.5558 -1.3070 5.4210

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0125 -96.7485 -86.1115 15.9249 0.1106 1.5674

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