GENERAL INFO

Title: 000207801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 21 N 5 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: -1424.60660213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7868 -0.9583 2.7710 3.4336

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2740 -179.3091 -190.0488 -15.9710 -27.1995 -3.6397

JOB |

Energies

Energy Value Units
SCF Done: -1424.60652210 Eh
Zero-point correction 0.404101 Eh
Thermal correction to Energy 0.432106 Eh
Thermal correction to Enthalpy 0.433050 Eh
Thermal correction to Gibbs Free Energy 0.340850 Eh
Sum of electronic and zero-point Energies -1424.202421 Eh
Sum of electronic and thermal Energies -1424.174416 Eh
Sum of electronic and thermal Enthalpies -1424.173472 Eh
Sum of electronic and thermal Free Energies -1424.265672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8548 -0.5595 2.8344 3.4332

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1120 -177.1232 -186.7608 -27.4535 17.3178 4.9272

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