GENERAL INFO

Title: 000271882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H21NO2
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: -559.979371730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6729 2.0403 -2.1580 3.4086

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3007 -82.0119 -72.6265 5.5484 -6.9383 3.4268

JOB |

Energies

Energy Value Units
SCF Done: -559.979354414 Eh
Zero-point correction 0.292958 Eh
Thermal correction to Energy 0.309255 Eh
Thermal correction to Enthalpy 0.310199 Eh
Thermal correction to Gibbs Free Energy 0.247572 Eh
Sum of electronic and zero-point Energies -559.686397 Eh
Sum of electronic and thermal Energies -559.670100 Eh
Sum of electronic and thermal Enthalpies -559.669155 Eh
Sum of electronic and thermal Free Energies -559.731782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5815 -1.9783 2.2812 3.4086

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8143 -81.9933 -73.1129 -4.8709 7.0563 4.1584

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