GENERAL INFO

Title: 000088269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -595.672771543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9374 1.0485 1.4121 4.3123

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4184 -90.3214 -77.0866 10.1768 2.9466 -4.0226

JOB |

Energies

Energy Value Units
SCF Done: -595.672791390 Eh
Zero-point correction 0.252930 Eh
Thermal correction to Energy 0.268113 Eh
Thermal correction to Enthalpy 0.269057 Eh
Thermal correction to Gibbs Free Energy 0.209913 Eh
Sum of electronic and zero-point Energies -595.419861 Eh
Sum of electronic and thermal Energies -595.404679 Eh
Sum of electronic and thermal Enthalpies -595.403735 Eh
Sum of electronic and thermal Free Energies -595.462879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7665 -1.5348 1.4332 4.3123

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9357 -92.9401 -77.3596 8.7844 -2.9030 4.5846

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