GENERAL INFO

Title: 000270275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N2O3
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: -1106.68443094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2667 -3.4755 -5.0856 6.5636

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0239 -125.7323 -152.4849 -5.3958 -8.2035 2.9862

JOB |

Energies

Energy Value Units
SCF Done: -1106.68443125 Eh
Zero-point correction 0.335796 Eh
Thermal correction to Energy 0.357665 Eh
Thermal correction to Enthalpy 0.358609 Eh
Thermal correction to Gibbs Free Energy 0.281110 Eh
Sum of electronic and zero-point Energies -1106.348635 Eh
Sum of electronic and thermal Energies -1106.326767 Eh
Sum of electronic and thermal Enthalpies -1106.325822 Eh
Sum of electronic and thermal Free Energies -1106.403321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1292 3.7790 -4.9261 6.5636

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1638 -125.6792 -152.0339 -6.0220 8.7118 -1.7393

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