GENERAL INFO

Title: 000205691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124587
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: -860.145513774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3156 2.7110 0.6423 3.6227

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6168 -89.9779 -109.0374 6.7644 -6.0702 -2.6577

JOB |

Energies

Energy Value Units
SCF Done: -860.145476150 Eh
Zero-point correction 0.281353 Eh
Thermal correction to Energy 0.299597 Eh
Thermal correction to Enthalpy 0.300541 Eh
Thermal correction to Gibbs Free Energy 0.232623 Eh
Sum of electronic and zero-point Energies -859.864123 Eh
Sum of electronic and thermal Energies -859.845879 Eh
Sum of electronic and thermal Enthalpies -859.844935 Eh
Sum of electronic and thermal Free Energies -859.912853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0757 -2.8058 0.9720 3.6230

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2018 -91.5203 -108.7113 8.0882 6.1168 1.2954

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