GENERAL INFO

Title: 000108247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 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: -520.536757436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9078 -3.7302 1.6046 4.1609

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8928 -80.2019 -72.3907 -3.5777 -0.2901 2.9068

JOB |

Energies

Energy Value Units
SCF Done: -520.536707086 Eh
Zero-point correction 0.252707 Eh
Thermal correction to Energy 0.265835 Eh
Thermal correction to Enthalpy 0.266779 Eh
Thermal correction to Gibbs Free Energy 0.212916 Eh
Sum of electronic and zero-point Energies -520.284000 Eh
Sum of electronic and thermal Energies -520.270872 Eh
Sum of electronic and thermal Enthalpies -520.269928 Eh
Sum of electronic and thermal Free Energies -520.323792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8792 -4.0608 0.2265 4.1611

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6728 -81.3645 -71.8869 3.1165 -1.4043 1.9300

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