GENERAL INFO

Title: 000187829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 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: -597.823924867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3278 0.2669 -0.0067 3.3385

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1366 -79.7149 -89.8549 1.2095 -2.9669 2.4479

JOB |

Energies

Energy Value Units
SCF Done: -597.823941515 Eh
Zero-point correction 0.285973 Eh
Thermal correction to Energy 0.301423 Eh
Thermal correction to Enthalpy 0.302367 Eh
Thermal correction to Gibbs Free Energy 0.242978 Eh
Sum of electronic and zero-point Energies -597.537968 Eh
Sum of electronic and thermal Energies -597.522518 Eh
Sum of electronic and thermal Enthalpies -597.521574 Eh
Sum of electronic and thermal Free Energies -597.580964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2167 -0.8787 0.1623 3.3385

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5942 -79.3554 -89.6793 2.5586 2.5724 -2.7754

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