GENERAL INFO

Title: 000242016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO4
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: -857.742320977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3759 -0.7437 1.0274 1.8713

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8397 -95.1925 -101.0697 -3.8603 -2.0725 -7.0290

JOB |

Energies

Energy Value Units
SCF Done: -857.742257697 Eh
Zero-point correction 0.236435 Eh
Thermal correction to Energy 0.253355 Eh
Thermal correction to Enthalpy 0.254299 Eh
Thermal correction to Gibbs Free Energy 0.190383 Eh
Sum of electronic and zero-point Energies -857.505823 Eh
Sum of electronic and thermal Energies -857.488903 Eh
Sum of electronic and thermal Enthalpies -857.487958 Eh
Sum of electronic and thermal Free Energies -857.551875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2677 -1.3727 -0.1126 1.8719

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7439 -90.7965 -106.5383 1.9821 -1.9896 -1.0157

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