GENERAL INFO

Title: 000030213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 N 1 O 2
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: -558.843575950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4669 2.5334 0.0024 2.5760

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3150 -79.3026 -74.9502 0.0796 -0.0041 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -558.843590371 Eh
Zero-point correction 0.270923 Eh
Thermal correction to Energy 0.286473 Eh
Thermal correction to Enthalpy 0.287417 Eh
Thermal correction to Gibbs Free Energy 0.228249 Eh
Sum of electronic and zero-point Energies -558.572667 Eh
Sum of electronic and thermal Energies -558.557118 Eh
Sum of electronic and thermal Enthalpies -558.556173 Eh
Sum of electronic and thermal Free Energies -558.615341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3981 2.5450 0.0006 2.5759

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3297 -79.4329 -74.9502 -0.2608 -0.0001 0.0001

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