GENERAL INFO

Title: 000267480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18N2O4
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: -1257.91961020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2284 -2.1802 1.5248 2.6703

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9771 -149.1010 -154.2953 -9.6983 1.9128 1.5902

JOB |

Energies

Energy Value Units
SCF Done: -1257.91959250 Eh
Zero-point correction 0.348857 Eh
Thermal correction to Energy 0.373503 Eh
Thermal correction to Enthalpy 0.374447 Eh
Thermal correction to Gibbs Free Energy 0.290120 Eh
Sum of electronic and zero-point Energies -1257.570735 Eh
Sum of electronic and thermal Energies -1257.546089 Eh
Sum of electronic and thermal Enthalpies -1257.545145 Eh
Sum of electronic and thermal Free Energies -1257.629473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0640 -1.1285 2.4195 2.6705

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4797 -151.3760 -154.8105 -2.9362 6.2129 0.1634

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