GENERAL INFO

Title: 000257895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N2O4
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: -1066.30668248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0954 -8.5723 -0.1190 8.5737

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.2934 -144.4359 -127.2498 0.5771 1.1466 -0.0509

JOB |

Energies

Energy Value Units
SCF Done: -1066.30668130 Eh
Zero-point correction 0.300208 Eh
Thermal correction to Energy 0.319777 Eh
Thermal correction to Enthalpy 0.320721 Eh
Thermal correction to Gibbs Free Energy 0.248588 Eh
Sum of electronic and zero-point Energies -1066.006474 Eh
Sum of electronic and thermal Energies -1065.986905 Eh
Sum of electronic and thermal Enthalpies -1065.985960 Eh
Sum of electronic and thermal Free Energies -1066.058094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1169 8.5707 0.1957 8.5737

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3077 -143.9542 -127.2357 -0.6764 -0.4770 -0.2195

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