GENERAL INFO

Title: 000259095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160513
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: -1028.38574692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.1552 0.1552

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1634 -130.9080 -133.3940 -24.8716 -0.0137 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -1028.38574228 Eh
Zero-point correction 0.293054 Eh
Thermal correction to Energy 0.313758 Eh
Thermal correction to Enthalpy 0.314703 Eh
Thermal correction to Gibbs Free Energy 0.240240 Eh
Sum of electronic and zero-point Energies -1028.092689 Eh
Sum of electronic and thermal Energies -1028.071984 Eh
Sum of electronic and thermal Enthalpies -1028.071040 Eh
Sum of electronic and thermal Free Energies -1028.145503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.1552 0.1552

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7756 -131.2957 -133.3775 24.2552 0.0000 0.0003

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