GENERAL INFO

Title: 000104439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -709.850203514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7692 3.5564 -0.0294 3.9722

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0070 -96.1848 -97.6227 -15.8529 0.2599 -1.7245

JOB |

Energies

Energy Value Units
SCF Done: -709.850204639 Eh
Zero-point correction 0.273466 Eh
Thermal correction to Energy 0.289425 Eh
Thermal correction to Enthalpy 0.290369 Eh
Thermal correction to Gibbs Free Energy 0.231354 Eh
Sum of electronic and zero-point Energies -709.576739 Eh
Sum of electronic and thermal Energies -709.560780 Eh
Sum of electronic and thermal Enthalpies -709.559836 Eh
Sum of electronic and thermal Free Energies -709.618850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7687 3.5566 -0.0297 3.9723

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8490 -96.3561 -97.6377 -15.7568 0.0390 -1.6264

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