GENERAL INFO

Title: 000034799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -635.885871533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1260 1.1924 -0.1628 1.6481

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0653 -88.3141 -93.8175 0.1536 3.3114 0.4952

JOB |

Energies

Energy Value Units
SCF Done: -635.885844476 Eh
Zero-point correction 0.293419 Eh
Thermal correction to Energy 0.308362 Eh
Thermal correction to Enthalpy 0.309306 Eh
Thermal correction to Gibbs Free Energy 0.251453 Eh
Sum of electronic and zero-point Energies -635.592426 Eh
Sum of electronic and thermal Energies -635.577483 Eh
Sum of electronic and thermal Enthalpies -635.576539 Eh
Sum of electronic and thermal Free Energies -635.634392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0762 -1.2462 -0.0708 1.6481

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2017 -87.9191 -93.4524 0.9425 -4.3015 -1.0195

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