GENERAL INFO

Title: 000268212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164591
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: -1028.46237864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7950 -2.1095 -1.0916 4.4770

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2902 -135.2584 -144.5018 1.7446 -0.5452 9.9231

JOB |

Energies

Energy Value Units
SCF Done: -1028.46240568 Eh
Zero-point correction 0.295968 Eh
Thermal correction to Energy 0.315338 Eh
Thermal correction to Enthalpy 0.316283 Eh
Thermal correction to Gibbs Free Energy 0.248171 Eh
Sum of electronic and zero-point Energies -1028.166437 Eh
Sum of electronic and thermal Energies -1028.147067 Eh
Sum of electronic and thermal Enthalpies -1028.146123 Eh
Sum of electronic and thermal Free Energies -1028.214234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6504 2.5055 -0.6677 4.4776

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9565 -132.8745 -147.3923 1.0681 -0.1002 -7.9951

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