GENERAL INFO

Title: 000269306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18N2O5
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: -1333.12799312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0809 6.4883 2.2673 6.8736

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1759 -162.2741 -172.4593 2.0825 5.6338 -13.1950

JOB |

Energies

Energy Value Units
SCF Done: -1333.12799792 Eh
Zero-point correction 0.355665 Eh
Thermal correction to Energy 0.381010 Eh
Thermal correction to Enthalpy 0.381954 Eh
Thermal correction to Gibbs Free Energy 0.296796 Eh
Sum of electronic and zero-point Energies -1332.772333 Eh
Sum of electronic and thermal Energies -1332.746988 Eh
Sum of electronic and thermal Enthalpies -1332.746043 Eh
Sum of electronic and thermal Free Energies -1332.831201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1767 -4.1592 1.7722 6.8729

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0507 -173.0085 -166.8236 0.4344 6.5339 11.7393

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