GENERAL INFO

Title: 000254441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18N2O4
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: -1219.95306404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0675 -4.5655 0.3080 4.5764

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9254 -123.7675 -173.6379 0.4171 -0.4132 -3.4573

JOB |

Energies

Energy Value Units
SCF Done: -1219.95305234 Eh
Zero-point correction 0.347201 Eh
Thermal correction to Energy 0.370326 Eh
Thermal correction to Enthalpy 0.371270 Eh
Thermal correction to Gibbs Free Energy 0.289471 Eh
Sum of electronic and zero-point Energies -1219.605851 Eh
Sum of electronic and thermal Energies -1219.582726 Eh
Sum of electronic and thermal Enthalpies -1219.581782 Eh
Sum of electronic and thermal Free Energies -1219.663581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2835 4.5576 -0.3107 4.5769

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8551 -122.9583 -173.5705 -2.1494 -0.8866 -3.5781

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