GENERAL INFO

Title: 000251914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO4
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: -936.275797629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1788 2.8310 2.0434 4.1155

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7425 -110.7015 -126.8485 -0.3290 6.0414 1.5678

JOB |

Energies

Energy Value Units
SCF Done: -936.275741915 Eh
Zero-point correction 0.297041 Eh
Thermal correction to Energy 0.314579 Eh
Thermal correction to Enthalpy 0.315524 Eh
Thermal correction to Gibbs Free Energy 0.250572 Eh
Sum of electronic and zero-point Energies -935.978701 Eh
Sum of electronic and thermal Energies -935.961163 Eh
Sum of electronic and thermal Enthalpies -935.960218 Eh
Sum of electronic and thermal Free Energies -936.025170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1409 2.7574 -2.1795 4.1155

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0343 -111.1876 -125.7915 1.4322 7.8706 -2.4260

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