GENERAL INFO

Title: 000290321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22N2O3
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: -1185.19812940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9676 3.7751 0.4780 4.2838

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2700 -150.3510 -151.5947 22.5395 7.4667 -0.3741

JOB |

Energies

Energy Value Units
SCF Done: -1185.19812628 Eh
Zero-point correction 0.393339 Eh
Thermal correction to Energy 0.416192 Eh
Thermal correction to Enthalpy 0.417136 Eh
Thermal correction to Gibbs Free Energy 0.338265 Eh
Sum of electronic and zero-point Energies -1184.804787 Eh
Sum of electronic and thermal Energies -1184.781934 Eh
Sum of electronic and thermal Enthalpies -1184.780990 Eh
Sum of electronic and thermal Free Energies -1184.859861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9839 -3.7653 -0.4878 4.2838

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1173 -150.3089 -151.5101 -22.1626 -7.5621 -0.2106

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