GENERAL INFO

Title: 000274980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C32H20N2O2
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: -1489.40394895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 2.5348 -2.2641 3.3988

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9808 -213.4019 -193.1196 -0.0513 -0.0162 -8.8295

JOB |

Energies

Energy Value Units
SCF Done: -1489.40389100 Eh
Zero-point correction 0.425218 Eh
Thermal correction to Energy 0.452193 Eh
Thermal correction to Enthalpy 0.453137 Eh
Thermal correction to Gibbs Free Energy 0.364188 Eh
Sum of electronic and zero-point Energies -1488.978673 Eh
Sum of electronic and thermal Energies -1488.951698 Eh
Sum of electronic and thermal Enthalpies -1488.950754 Eh
Sum of electronic and thermal Free Energies -1489.039703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 3.3615 0.5046 3.3992

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9789 -192.8869 -213.9241 0.0025 0.0003 -8.7312

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