GENERAL INFO

Title: 000141047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -633.707631997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4532 -1.3023 -0.4036 1.9926

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9701 -69.7906 -86.3322 0.4470 1.6888 -3.8971

JOB |

Energies

Energy Value Units
SCF Done: -633.707618608 Eh
Zero-point correction 0.260982 Eh
Thermal correction to Energy 0.276526 Eh
Thermal correction to Enthalpy 0.277470 Eh
Thermal correction to Gibbs Free Energy 0.218202 Eh
Sum of electronic and zero-point Energies -633.446636 Eh
Sum of electronic and thermal Energies -633.431093 Eh
Sum of electronic and thermal Enthalpies -633.430148 Eh
Sum of electronic and thermal Free Energies -633.489416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3844 -1.2877 0.6286 1.9925

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5340 -69.2619 -87.0425 -0.5131 1.1825 1.3850

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