GENERAL INFO

Title: 000294887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO3
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: -785.031520067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5134 1.8804 -3.8589 4.5516

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9571 -92.2363 -106.7384 -2.7499 -4.2277 -4.3285

JOB |

Energies

Energy Value Units
SCF Done: -785.031482754 Eh
Zero-point correction 0.277643 Eh
Thermal correction to Energy 0.295023 Eh
Thermal correction to Enthalpy 0.295967 Eh
Thermal correction to Gibbs Free Energy 0.230140 Eh
Sum of electronic and zero-point Energies -784.753840 Eh
Sum of electronic and thermal Energies -784.736460 Eh
Sum of electronic and thermal Enthalpies -784.735516 Eh
Sum of electronic and thermal Free Energies -784.801342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8450 1.8602 3.7225 4.5521

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8861 -92.4066 -107.6009 3.2390 -3.7312 4.1053

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