GENERAL INFO

Title: 000219149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H23N
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: -1057.85823143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2320 0.9390 -0.3992 1.0464

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6954 -143.1260 -150.7219 -1.4847 0.2601 1.6143

JOB |

Energies

Energy Value Units
SCF Done: -1057.85812677 Eh
Zero-point correction 0.409390 Eh
Thermal correction to Energy 0.430991 Eh
Thermal correction to Enthalpy 0.431935 Eh
Thermal correction to Gibbs Free Energy 0.355723 Eh
Sum of electronic and zero-point Energies -1057.448737 Eh
Sum of electronic and thermal Energies -1057.427136 Eh
Sum of electronic and thermal Enthalpies -1057.426191 Eh
Sum of electronic and thermal Free Energies -1057.502404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0887 1.0370 -0.1080 1.0464

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8878 -144.5554 -149.1180 -0.5911 -0.4191 3.4587

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