GENERAL INFO

Title: 000282808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H21NO2
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: -598.077244168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4425 1.6607 1.2107 2.5109

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8437 -84.0308 -80.1048 -1.9375 -0.1737 -2.2941

JOB |

Energies

Energy Value Units
SCF Done: -598.077201715 Eh
Zero-point correction 0.297856 Eh
Thermal correction to Energy 0.314928 Eh
Thermal correction to Enthalpy 0.315872 Eh
Thermal correction to Gibbs Free Energy 0.252276 Eh
Sum of electronic and zero-point Energies -597.779345 Eh
Sum of electronic and thermal Energies -597.762274 Eh
Sum of electronic and thermal Enthalpies -597.761329 Eh
Sum of electronic and thermal Free Energies -597.824926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3618 -1.9657 0.7652 2.5108

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8010 -85.2422 -79.4545 -1.7155 -0.1095 1.3637

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