GENERAL INFO

Title: 000270583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20N2O2
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: -1108.84030939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 0.9543 0.0004 0.9543

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0506 -127.8724 -159.7771 -0.0009 -16.6661 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1108.84032311 Eh
Zero-point correction 0.364289 Eh
Thermal correction to Energy 0.387582 Eh
Thermal correction to Enthalpy 0.388527 Eh
Thermal correction to Gibbs Free Energy 0.308478 Eh
Sum of electronic and zero-point Energies -1108.476034 Eh
Sum of electronic and thermal Energies -1108.452741 Eh
Sum of electronic and thermal Enthalpies -1108.451797 Eh
Sum of electronic and thermal Free Energies -1108.531845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 0.9543 -0.0005 0.9543

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7136 -127.9515 -159.1133 0.0106 -17.0995 0.0157

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