GENERAL INFO

Title: 000054711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 N 4 O 4
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: -1407.78899721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7108 1.5369 -3.2305 3.6474

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9859 -190.0781 -170.3834 -1.3606 -3.8049 1.1278

JOB |

Energies

Energy Value Units
SCF Done: -1407.78895008 Eh
Zero-point correction 0.411503 Eh
Thermal correction to Energy 0.439792 Eh
Thermal correction to Enthalpy 0.440736 Eh
Thermal correction to Gibbs Free Energy 0.349036 Eh
Sum of electronic and zero-point Energies -1407.377447 Eh
Sum of electronic and thermal Energies -1407.349158 Eh
Sum of electronic and thermal Enthalpies -1407.348214 Eh
Sum of electronic and thermal Free Energies -1407.439914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6058 -3.3450 -1.3224 3.6476

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0374 -169.3820 -188.5354 -6.0801 5.3073 -1.3810

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