GENERAL INFO

Title: 000141102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73617
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: -405.177219210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7949 3.8587 0.1410 3.9423

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0729 -61.9930 -56.7234 -1.6632 -0.1365 -0.1698

JOB |

Energies

Energy Value Units
SCF Done: -405.177229869 Eh
Zero-point correction 0.210257 Eh
Thermal correction to Energy 0.221334 Eh
Thermal correction to Enthalpy 0.222278 Eh
Thermal correction to Gibbs Free Energy 0.174709 Eh
Sum of electronic and zero-point Energies -404.966973 Eh
Sum of electronic and thermal Energies -404.955896 Eh
Sum of electronic and thermal Enthalpies -404.954952 Eh
Sum of electronic and thermal Free Energies -405.002521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9403 -3.8284 -0.0050 3.9422

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9762 -62.7472 -56.7190 1.1426 0.0277 -0.0325

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