GENERAL INFO

Title: 000287741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19NO3
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: -862.257705989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7608 1.1807 0.5246 2.1839

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5184 -119.1213 -103.6677 -13.9146 -2.0558 -0.8860

JOB |

Energies

Energy Value Units
SCF Done: -862.257705296 Eh
Zero-point correction 0.314407 Eh
Thermal correction to Energy 0.331658 Eh
Thermal correction to Enthalpy 0.332602 Eh
Thermal correction to Gibbs Free Energy 0.267171 Eh
Sum of electronic and zero-point Energies -861.943298 Eh
Sum of electronic and thermal Energies -861.926048 Eh
Sum of electronic and thermal Enthalpies -861.925103 Eh
Sum of electronic and thermal Free Energies -861.990534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7598 -1.1833 0.5220 2.1839

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8205 -119.0370 -103.6607 -14.1797 2.2409 0.8941

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