GENERAL INFO

Title: 000213032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125101
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: -1257.91687521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5069 0.2295 -2.1660 2.6486

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7545 -148.8810 -173.7052 -1.3667 -7.6892 5.2560

JOB |

Energies

Energy Value Units
SCF Done: -1257.91686451 Eh
Zero-point correction 0.349243 Eh
Thermal correction to Energy 0.373475 Eh
Thermal correction to Enthalpy 0.374420 Eh
Thermal correction to Gibbs Free Energy 0.290845 Eh
Sum of electronic and zero-point Energies -1257.567621 Eh
Sum of electronic and thermal Energies -1257.543389 Eh
Sum of electronic and thermal Enthalpies -1257.542445 Eh
Sum of electronic and thermal Free Energies -1257.626019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4679 0.2468 2.1905 2.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2083 -149.2360 -173.9051 1.1842 -7.1923 -5.6255

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