GENERAL INFO

Title: 000278268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177254
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: -1257.87068747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8649 -2.8079 -1.1795 3.5712

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6311 -166.0334 -157.0005 -7.7409 2.7320 3.8662

JOB |

Energies

Energy Value Units
SCF Done: -1257.87065469 Eh
Zero-point correction 0.350743 Eh
Thermal correction to Energy 0.374722 Eh
Thermal correction to Enthalpy 0.375666 Eh
Thermal correction to Gibbs Free Energy 0.292826 Eh
Sum of electronic and zero-point Energies -1257.519911 Eh
Sum of electronic and thermal Energies -1257.495933 Eh
Sum of electronic and thermal Enthalpies -1257.494989 Eh
Sum of electronic and thermal Free Energies -1257.577829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5397 3.1141 -1.6635 3.5716

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5877 -168.3389 -155.8913 6.2368 0.2589 -2.0835

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