GENERAL INFO

Title: 000288557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2O4
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: -1104.51223846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2274 -1.3026 1.4190 4.6456

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6916 -140.9515 -145.8357 -20.2760 0.7316 3.0625

JOB |

Energies

Energy Value Units
SCF Done: -1104.51221742 Eh
Zero-point correction 0.304941 Eh
Thermal correction to Energy 0.326435 Eh
Thermal correction to Enthalpy 0.327379 Eh
Thermal correction to Gibbs Free Energy 0.252067 Eh
Sum of electronic and zero-point Energies -1104.207276 Eh
Sum of electronic and thermal Energies -1104.185782 Eh
Sum of electronic and thermal Enthalpies -1104.184838 Eh
Sum of electronic and thermal Free Energies -1104.260151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2224 -1.6621 0.9916 4.6449

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0082 -142.5961 -143.8008 -20.1461 -5.0472 3.9237

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