GENERAL INFO

Title: 000112443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 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: -634.923042462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2796 -1.4926 1.0635 1.8540

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7785 -86.6229 -84.0877 -8.2937 -1.4610 0.8645

JOB |

Energies

Energy Value Units
SCF Done: -634.923035455 Eh
Zero-point correction 0.281703 Eh
Thermal correction to Energy 0.297841 Eh
Thermal correction to Enthalpy 0.298785 Eh
Thermal correction to Gibbs Free Energy 0.239381 Eh
Sum of electronic and zero-point Energies -634.641332 Eh
Sum of electronic and thermal Energies -634.625195 Eh
Sum of electronic and thermal Enthalpies -634.624251 Eh
Sum of electronic and thermal Free Energies -634.683655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2363 1.4608 -1.1167 1.8538

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2506 -87.1408 -84.2661 8.2029 1.1488 0.9855

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