GENERAL INFO

Title: 000082732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 22 N 2 O 2
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: -1186.21056775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2614 -3.6120 -0.0356 4.2617

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7645 -140.6052 -167.7312 -4.2233 0.6820 2.4945

JOB |

Energies

Energy Value Units
SCF Done: -1186.21062979 Eh
Zero-point correction 0.398696 Eh
Thermal correction to Energy 0.423096 Eh
Thermal correction to Enthalpy 0.424040 Eh
Thermal correction to Gibbs Free Energy 0.343837 Eh
Sum of electronic and zero-point Energies -1185.811933 Eh
Sum of electronic and thermal Energies -1185.787534 Eh
Sum of electronic and thermal Enthalpies -1185.786590 Eh
Sum of electronic and thermal Free Energies -1185.866792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9935 3.7655 -0.1012 4.2618

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4398 -140.8647 -167.8317 3.5437 -1.2389 1.4549

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