GENERAL INFO

Title: 000071472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46335
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: -558.566736511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8582 1.6975 -0.2384 1.9170

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6714 -74.5911 -80.7926 2.2723 -2.9385 -1.3752

JOB |

Energies

Energy Value Units
SCF Done: -558.566718885 Eh
Zero-point correction 0.257504 Eh
Thermal correction to Energy 0.271640 Eh
Thermal correction to Enthalpy 0.272584 Eh
Thermal correction to Gibbs Free Energy 0.216846 Eh
Sum of electronic and zero-point Energies -558.309215 Eh
Sum of electronic and thermal Energies -558.295079 Eh
Sum of electronic and thermal Enthalpies -558.294135 Eh
Sum of electronic and thermal Free Energies -558.349873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0160 1.3574 0.8953 1.9174

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5782 -76.5084 -80.1605 1.6799 1.0337 2.6706

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