GENERAL INFO

Title: 000225959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134240
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: -596.892775775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8089 1.5950 1.3234 2.7509

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6358 -79.9404 -80.9857 -1.8467 8.8439 -1.7399

JOB |

Energies

Energy Value Units
SCF Done: -596.892737627 Eh
Zero-point correction 0.279165 Eh
Thermal correction to Energy 0.294224 Eh
Thermal correction to Enthalpy 0.295168 Eh
Thermal correction to Gibbs Free Energy 0.236571 Eh
Sum of electronic and zero-point Energies -596.613573 Eh
Sum of electronic and thermal Energies -596.598514 Eh
Sum of electronic and thermal Enthalpies -596.597569 Eh
Sum of electronic and thermal Free Energies -596.656167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7137 -1.7087 -1.3080 2.7508

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4871 -79.9793 -81.3912 1.6465 -8.7870 -2.1055

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