GENERAL INFO

Title: 000264338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H20N2O
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: -1109.84504659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7101 -1.0273 -1.3006 4.9932

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5438 -142.3291 -162.7922 11.1715 -8.2808 -2.6119

JOB |

Energies

Energy Value Units
SCF Done: -1109.84503352 Eh
Zero-point correction 0.374218 Eh
Thermal correction to Energy 0.396688 Eh
Thermal correction to Enthalpy 0.397632 Eh
Thermal correction to Gibbs Free Energy 0.319864 Eh
Sum of electronic and zero-point Energies -1109.470815 Eh
Sum of electronic and thermal Energies -1109.448345 Eh
Sum of electronic and thermal Enthalpies -1109.447401 Eh
Sum of electronic and thermal Free Energies -1109.525169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7299 -1.1246 -1.1365 4.9928

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5748 -142.6174 -163.2502 10.7105 -7.6527 -2.3593

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