GENERAL INFO

Title: 000203422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 24 N 4 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1448.52688359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0075 0.0051 -5.2834 5.2834

Quadrupole moment

XX YY ZZ XY XZ YZ
456.8346 -146.4434 -193.6728 -65.4590 -0.0939 0.0460

JOB |

Energies

Energy Value Units
SCF Done: -1448.52686546 Eh
Zero-point correction 0.461466 Eh
Thermal correction to Energy 0.489812 Eh
Thermal correction to Enthalpy 0.490756 Eh
Thermal correction to Gibbs Free Energy 0.399094 Eh
Sum of electronic and zero-point Energies -1448.065399 Eh
Sum of electronic and thermal Energies -1448.037053 Eh
Sum of electronic and thermal Enthalpies -1448.036109 Eh
Sum of electronic and thermal Free Energies -1448.127772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0032 4.3439 4.3439

Quadrupole moment

XX YY ZZ XY XZ YZ
458.6082 -148.2161 -194.6142 56.6779 -0.0105 0.0003

Report data Creative Commons License
This HTML file Creative Commons License