GENERAL INFO

Title: 000282383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H24N2O
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: -1188.29397528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0926 -2.1962 0.5591 4.6782

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8742 -160.3249 -163.7125 -0.2519 -2.7364 -0.8603

JOB |

Energies

Energy Value Units
SCF Done: -1188.29402392 Eh
Zero-point correction 0.430313 Eh
Thermal correction to Energy 0.454915 Eh
Thermal correction to Enthalpy 0.455859 Eh
Thermal correction to Gibbs Free Energy 0.374534 Eh
Sum of electronic and zero-point Energies -1187.863710 Eh
Sum of electronic and thermal Energies -1187.839109 Eh
Sum of electronic and thermal Enthalpies -1187.838164 Eh
Sum of electronic and thermal Free Energies -1187.919489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1247 2.1191 -0.6182 4.6782

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1420 -160.3804 -163.6734 1.1391 2.4867 -0.9343

Report data Creative Commons License
This HTML file Creative Commons License