GENERAL INFO

Title: 000259398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H22N2
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: -1111.89938808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0036 -0.4193 0.0045 0.4194

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0021 -147.9479 -154.9138 0.0492 4.1564 -0.0698

JOB |

Energies

Energy Value Units
SCF Done: -1111.89929364 Eh
Zero-point correction 0.401232 Eh
Thermal correction to Energy 0.424710 Eh
Thermal correction to Enthalpy 0.425654 Eh
Thermal correction to Gibbs Free Energy 0.341917 Eh
Sum of electronic and zero-point Energies -1111.498062 Eh
Sum of electronic and thermal Energies -1111.474584 Eh
Sum of electronic and thermal Enthalpies -1111.473640 Eh
Sum of electronic and thermal Free Energies -1111.557377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 0.4193 0.0013 0.4193

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1982 -147.9086 -155.7204 0.0330 -3.6694 0.0480

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