GENERAL INFO

Title: 000257236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO3
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: -861.077633351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8759 0.9742 0.9047 4.0976

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6593 -112.6562 -128.2358 8.3238 -4.1639 6.0967

JOB |

Energies

Energy Value Units
SCF Done: -861.077633519 Eh
Zero-point correction 0.285394 Eh
Thermal correction to Energy 0.305415 Eh
Thermal correction to Enthalpy 0.306360 Eh
Thermal correction to Gibbs Free Energy 0.234572 Eh
Sum of electronic and zero-point Energies -860.792240 Eh
Sum of electronic and thermal Energies -860.772218 Eh
Sum of electronic and thermal Enthalpies -860.771274 Eh
Sum of electronic and thermal Free Energies -860.843062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8757 -0.9514 0.9294 4.0976

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5172 -128.1714 -111.2574 4.8513 6.2663 -6.4451

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