GENERAL INFO

Title: 000287768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H22N2O4
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: -1336.41763405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0073 -4.5535 -0.0065 4.5536

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1419 -184.0387 -169.8002 -0.0124 14.9444 -0.0431

JOB |

Energies

Energy Value Units
SCF Done: -1336.41761738 Eh
Zero-point correction 0.410524 Eh
Thermal correction to Energy 0.435601 Eh
Thermal correction to Enthalpy 0.436545 Eh
Thermal correction to Gibbs Free Energy 0.352367 Eh
Sum of electronic and zero-point Energies -1336.007094 Eh
Sum of electronic and thermal Energies -1335.982016 Eh
Sum of electronic and thermal Enthalpies -1335.981072 Eh
Sum of electronic and thermal Free Energies -1336.065250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0027 4.5530 0.0058 4.5530

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5073 -183.4829 -167.4355 0.0029 -13.9016 -0.0270

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