GENERAL INFO

Title: 000138887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -443.209568517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8019 -2.9276 1.2118 3.2684

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2788 -68.1055 -63.5455 1.8938 -0.7823 5.6934

JOB |

Energies

Energy Value Units
SCF Done: -443.209636899 Eh
Zero-point correction 0.219343 Eh
Thermal correction to Energy 0.229922 Eh
Thermal correction to Enthalpy 0.230866 Eh
Thermal correction to Gibbs Free Energy 0.183811 Eh
Sum of electronic and zero-point Energies -442.990294 Eh
Sum of electronic and thermal Energies -442.979715 Eh
Sum of electronic and thermal Enthalpies -442.978771 Eh
Sum of electronic and thermal Free Energies -443.025826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1172 -2.8949 -1.0275 3.2687

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8837 -68.4127 -62.8400 -3.2633 -1.3899 -5.1798

Report data Creative Commons License
This HTML file Creative Commons License