GENERAL INFO

Title: 000100963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -405.161694041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2291 -3.2387 -0.2628 3.2574

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7861 -60.1066 -56.6158 8.2220 -4.5302 -0.3343

JOB |

Energies

Energy Value Units
SCF Done: -405.161702565 Eh
Zero-point correction 0.210362 Eh
Thermal correction to Energy 0.222418 Eh
Thermal correction to Enthalpy 0.223362 Eh
Thermal correction to Gibbs Free Energy 0.170649 Eh
Sum of electronic and zero-point Energies -404.951340 Eh
Sum of electronic and thermal Energies -404.939285 Eh
Sum of electronic and thermal Enthalpies -404.938341 Eh
Sum of electronic and thermal Free Energies -404.991054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1900 -3.1727 -0.7135 3.2574

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7398 -60.3190 -56.7772 8.9815 -3.3156 -1.1025

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