GENERAL INFO

Title: 000167899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 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: -483.651134198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4891 -0.2477 0.8191 0.9856

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1417 -68.5201 -71.8887 -0.5788 1.5876 1.1146

JOB |

Energies

Energy Value Units
SCF Done: -483.651048911 Eh
Zero-point correction 0.269540 Eh
Thermal correction to Energy 0.282184 Eh
Thermal correction to Enthalpy 0.283128 Eh
Thermal correction to Gibbs Free Energy 0.231349 Eh
Sum of electronic and zero-point Energies -483.381509 Eh
Sum of electronic and thermal Energies -483.368865 Eh
Sum of electronic and thermal Enthalpies -483.367921 Eh
Sum of electronic and thermal Free Energies -483.419700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3276 0.2788 0.8874 0.9861

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0702 -68.9116 -70.6898 -0.4879 -3.1366 -1.5853

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