GENERAL INFO

Title: 000261285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169297
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: -598.001109922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3215 -1.3096 2.0480 2.4521

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7189 -85.3687 -83.1187 0.7876 2.3611 5.9056

JOB |

Energies

Energy Value Units
SCF Done: -598.001076334 Eh
Zero-point correction 0.297604 Eh
Thermal correction to Energy 0.314514 Eh
Thermal correction to Enthalpy 0.315458 Eh
Thermal correction to Gibbs Free Energy 0.250787 Eh
Sum of electronic and zero-point Energies -597.703472 Eh
Sum of electronic and thermal Energies -597.686562 Eh
Sum of electronic and thermal Enthalpies -597.685618 Eh
Sum of electronic and thermal Free Energies -597.750289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2978 1.2298 -2.1007 2.4524

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4540 -79.1110 -89.5801 -2.0336 1.2154 2.3264

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