GENERAL INFO

Title: 000287912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18N2O3
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: -1182.73699528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6260 -2.2485 1.1001 3.6279

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3182 -132.3146 -152.9890 6.1521 1.1204 -0.9378

JOB |

Energies

Energy Value Units
SCF Done: -1182.73700659 Eh
Zero-point correction 0.344370 Eh
Thermal correction to Energy 0.367717 Eh
Thermal correction to Enthalpy 0.368661 Eh
Thermal correction to Gibbs Free Energy 0.287137 Eh
Sum of electronic and zero-point Energies -1182.392637 Eh
Sum of electronic and thermal Energies -1182.369290 Eh
Sum of electronic and thermal Enthalpies -1182.368345 Eh
Sum of electronic and thermal Free Energies -1182.449869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3025 0.6428 -1.3569 3.6278

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0381 -135.5986 -152.1186 8.0676 0.3524 -3.2458

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