GENERAL INFO

Title: 000192253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: -523.288386293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4326 0.5982 -0.3350 7.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6115 -69.0652 -64.6098 0.2856 -1.5884 -0.1499

JOB |

Energies

Energy Value Units
SCF Done: -523.288281880 Eh
Zero-point correction 0.311215 Eh
Thermal correction to Energy 0.324668 Eh
Thermal correction to Enthalpy 0.325612 Eh
Thermal correction to Gibbs Free Energy 0.272520 Eh
Sum of electronic and zero-point Energies -522.977067 Eh
Sum of electronic and thermal Energies -522.963614 Eh
Sum of electronic and thermal Enthalpies -522.962669 Eh
Sum of electronic and thermal Free Energies -523.015762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6338 -0.8258 -0.4430 6.6997

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0293 -68.2426 -65.2720 -2.8894 1.5110 -1.6684

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