GENERAL INFO

Title: 000258914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N2O4
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: -1181.80872422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0001 -0.9039 0.9039

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1815 -163.2213 -155.4909 -19.4162 0.0022 0.0049

JOB |

Energies

Energy Value Units
SCF Done: -1181.80870826 Eh
Zero-point correction 0.339162 Eh
Thermal correction to Energy 0.362349 Eh
Thermal correction to Enthalpy 0.363293 Eh
Thermal correction to Gibbs Free Energy 0.284189 Eh
Sum of electronic and zero-point Energies -1181.469546 Eh
Sum of electronic and thermal Energies -1181.446360 Eh
Sum of electronic and thermal Enthalpies -1181.445416 Eh
Sum of electronic and thermal Free Energies -1181.524520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 -0.9040 0.9040

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0511 -162.3508 -155.3537 -21.5461 -0.0025 0.0030

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