GENERAL INFO

Title: 000239635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153802
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: -598.100065252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6068 -0.7463 -1.4887 2.3140

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4469 -79.2356 -83.4300 8.8919 4.1139 -2.8552

JOB |

Energies

Energy Value Units
SCF Done: -598.100067091 Eh
Zero-point correction 0.300626 Eh
Thermal correction to Energy 0.317348 Eh
Thermal correction to Enthalpy 0.318292 Eh
Thermal correction to Gibbs Free Energy 0.253011 Eh
Sum of electronic and zero-point Energies -597.799441 Eh
Sum of electronic and thermal Energies -597.782719 Eh
Sum of electronic and thermal Enthalpies -597.781775 Eh
Sum of electronic and thermal Free Energies -597.847056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6270 0.7252 -1.4773 2.3142

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0655 -78.8317 -83.5368 8.9376 -4.1364 2.9750

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