GENERAL INFO

Title: 000206060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124346
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: -861.109980391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1646 1.1676 0.1462 4.3276

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4846 -112.2425 -109.5107 -5.7610 -3.8521 -3.2004

JOB |

Energies

Energy Value Units
SCF Done: -861.109985744 Eh
Zero-point correction 0.287384 Eh
Thermal correction to Energy 0.306589 Eh
Thermal correction to Enthalpy 0.307533 Eh
Thermal correction to Gibbs Free Energy 0.237519 Eh
Sum of electronic and zero-point Energies -860.822602 Eh
Sum of electronic and thermal Energies -860.803397 Eh
Sum of electronic and thermal Enthalpies -860.802453 Eh
Sum of electronic and thermal Free Energies -860.872466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1536 1.2152 -0.0303 4.3278

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3567 -112.6878 -108.9776 5.5352 -3.3431 2.9072

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