GENERAL INFO

Title: 000259096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2O4
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: -1028.38976434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0031 0.0031

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7167 -123.7037 -133.9926 -35.3371 0.0664 -0.0184

JOB |

Energies

Energy Value Units
SCF Done: -1028.38975187 Eh
Zero-point correction 0.293138 Eh
Thermal correction to Energy 0.312991 Eh
Thermal correction to Enthalpy 0.313935 Eh
Thermal correction to Gibbs Free Energy 0.242157 Eh
Sum of electronic and zero-point Energies -1028.096614 Eh
Sum of electronic and thermal Energies -1028.076761 Eh
Sum of electronic and thermal Enthalpies -1028.075817 Eh
Sum of electronic and thermal Free Energies -1028.147595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0031 0.0031

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6320 -125.7932 -133.9916 -33.9166 -0.0037 0.0009

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