GENERAL INFO

Title: 000041672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -558.571042696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8853 0.3465 0.1410 0.9611

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3734 -69.0499 -81.5780 1.6487 1.6858 4.5762

JOB |

Energies

Energy Value Units
SCF Done: -558.571055381 Eh
Zero-point correction 0.256004 Eh
Thermal correction to Energy 0.269478 Eh
Thermal correction to Enthalpy 0.270422 Eh
Thermal correction to Gibbs Free Energy 0.216269 Eh
Sum of electronic and zero-point Energies -558.315052 Eh
Sum of electronic and thermal Energies -558.301578 Eh
Sum of electronic and thermal Enthalpies -558.300634 Eh
Sum of electronic and thermal Free Energies -558.354787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8785 0.3633 -0.1403 0.9609

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3377 -68.9075 -81.5888 -1.6425 1.5936 -4.6088

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