GENERAL INFO

Title: 000115406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 24 N 1 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -524.477056603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4051 -0.9550 -0.5631 8.4779

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9134 -62.3774 -69.5703 -7.1232 1.5117 -0.3585

JOB |

Energies

Energy Value Units
SCF Done: -524.477039997 Eh
Zero-point correction 0.331691 Eh
Thermal correction to Energy 0.347904 Eh
Thermal correction to Enthalpy 0.348848 Eh
Thermal correction to Gibbs Free Energy 0.288149 Eh
Sum of electronic and zero-point Energies -524.145349 Eh
Sum of electronic and thermal Energies -524.129136 Eh
Sum of electronic and thermal Enthalpies -524.128192 Eh
Sum of electronic and thermal Free Energies -524.188891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4260 -1.0114 0.8661 8.5306

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7776 -62.2387 -69.6589 7.3607 0.1325 0.1983

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