GENERAL INFO

Title: 000241397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H28N2O2
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: -1265.78957454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 -0.0021 -1.3944 1.3944

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3965 -172.1744 -172.9719 -10.0244 -0.0003 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -1265.78956154 Eh
Zero-point correction 0.478714 Eh
Thermal correction to Energy 0.504983 Eh
Thermal correction to Enthalpy 0.505928 Eh
Thermal correction to Gibbs Free Energy 0.420180 Eh
Sum of electronic and zero-point Energies -1265.310848 Eh
Sum of electronic and thermal Energies -1265.284578 Eh
Sum of electronic and thermal Enthalpies -1265.283634 Eh
Sum of electronic and thermal Free Energies -1265.369381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 0.0021 -1.3944 1.3944

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1704 -172.4003 -173.0955 -9.7386 0.0003 0.0019

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