GENERAL INFO

Title: 000179176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 22 N 2 O 3
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: -1261.26598279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4953 -2.0895 3.6103 5.4422

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2935 -147.9285 -183.7016 8.3257 13.8977 -0.8485

JOB |

Energies

Energy Value Units
SCF Done: -1261.26598137 Eh
Zero-point correction 0.400519 Eh
Thermal correction to Energy 0.426341 Eh
Thermal correction to Enthalpy 0.427285 Eh
Thermal correction to Gibbs Free Energy 0.340419 Eh
Sum of electronic and zero-point Energies -1260.865462 Eh
Sum of electronic and thermal Energies -1260.839640 Eh
Sum of electronic and thermal Enthalpies -1260.838696 Eh
Sum of electronic and thermal Free Energies -1260.925562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8125 3.6176 1.4118 5.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2979 -171.9887 -170.0516 -2.7445 -17.8226 -15.1533

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