GENERAL INFO

Title: 000271402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172083
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: -1028.31790361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9439 0.7376 0.6703 8.9993

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7051 -122.6758 -125.7259 -7.0946 -19.7274 -1.7620

JOB |

Energies

Energy Value Units
SCF Done: -1028.31789407 Eh
Zero-point correction 0.292575 Eh
Thermal correction to Energy 0.312907 Eh
Thermal correction to Enthalpy 0.313851 Eh
Thermal correction to Gibbs Free Energy 0.240743 Eh
Sum of electronic and zero-point Energies -1028.025319 Eh
Sum of electronic and thermal Energies -1028.004987 Eh
Sum of electronic and thermal Enthalpies -1028.004043 Eh
Sum of electronic and thermal Free Energies -1028.077151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7913 1.7971 0.6838 8.9991

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4349 -122.5414 -127.5557 -6.1653 22.1742 3.7869

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