GENERAL INFO

Title: 000089175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 N 1 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -597.257577032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6952 2.8988 1.4882 6.5615

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2335 -71.9270 -67.3181 -3.4583 -6.1029 1.7478

JOB |

Energies

Energy Value Units
SCF Done: -597.257498116 Eh
Zero-point correction 0.293725 Eh
Thermal correction to Energy 0.307621 Eh
Thermal correction to Enthalpy 0.308565 Eh
Thermal correction to Gibbs Free Energy 0.252092 Eh
Sum of electronic and zero-point Energies -596.963773 Eh
Sum of electronic and thermal Energies -596.949877 Eh
Sum of electronic and thermal Enthalpies -596.948933 Eh
Sum of electronic and thermal Free Energies -597.005406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6497 2.5953 0.8549 6.2758

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.7954 -69.1738 -71.2755 4.3619 -0.0262 -2.3107

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