GENERAL INFO

Title: 000268146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO4
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: -858.888295952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6935 0.7369 -0.0078 5.7410

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4121 -105.9814 -107.7920 6.9293 8.6463 -2.3809

JOB |

Energies

Energy Value Units
SCF Done: -858.888307637 Eh
Zero-point correction 0.260109 Eh
Thermal correction to Energy 0.276764 Eh
Thermal correction to Enthalpy 0.277708 Eh
Thermal correction to Gibbs Free Energy 0.212807 Eh
Sum of electronic and zero-point Energies -858.628199 Eh
Sum of electronic and thermal Energies -858.611544 Eh
Sum of electronic and thermal Enthalpies -858.610599 Eh
Sum of electronic and thermal Free Energies -858.675501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6987 -0.6914 -0.0561 5.7407

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3765 -108.5735 -104.5631 -10.0609 -0.9382 -0.7265

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