GENERAL INFO

Title: 000128191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -672.981843889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1660 3.3784 1.3597 3.8239

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8598 -86.8105 -94.8890 5.2106 2.8613 -5.4938

JOB |

Energies

Energy Value Units
SCF Done: -672.981820967 Eh
Zero-point correction 0.288627 Eh
Thermal correction to Energy 0.304858 Eh
Thermal correction to Enthalpy 0.305803 Eh
Thermal correction to Gibbs Free Energy 0.244651 Eh
Sum of electronic and zero-point Energies -672.693194 Eh
Sum of electronic and thermal Energies -672.676962 Eh
Sum of electronic and thermal Enthalpies -672.676018 Eh
Sum of electronic and thermal Free Energies -672.737170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1962 3.2028 1.7121 3.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4030 -85.7679 -96.0255 5.5810 3.8524 -4.5583

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