GENERAL INFO

Title: 000245988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO4
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: -860.179119357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5524 -1.5536 -0.3622 2.2259

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0214 -95.0487 -111.0725 -4.4588 4.3910 -1.2312

JOB |

Energies

Energy Value Units
SCF Done: -860.179092618 Eh
Zero-point correction 0.280728 Eh
Thermal correction to Energy 0.299425 Eh
Thermal correction to Enthalpy 0.300369 Eh
Thermal correction to Gibbs Free Energy 0.232110 Eh
Sum of electronic and zero-point Energies -859.898365 Eh
Sum of electronic and thermal Energies -859.879667 Eh
Sum of electronic and thermal Enthalpies -859.878723 Eh
Sum of electronic and thermal Free Energies -859.946982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5237 1.6167 -0.1352 2.2256

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9421 -96.6340 -110.0094 3.5857 -3.6698 -4.8816

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