GENERAL INFO

Title: 000291389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H22N2
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: -1073.85988797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7418 -1.8576 -1.0325 2.7478

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1548 -150.3099 -144.4360 -3.5979 2.9322 3.8032

JOB |

Energies

Energy Value Units
SCF Done: -1073.85989555 Eh
Zero-point correction 0.397124 Eh
Thermal correction to Energy 0.419465 Eh
Thermal correction to Enthalpy 0.420409 Eh
Thermal correction to Gibbs Free Energy 0.344257 Eh
Sum of electronic and zero-point Energies -1073.462772 Eh
Sum of electronic and thermal Energies -1073.440431 Eh
Sum of electronic and thermal Enthalpies -1073.439487 Eh
Sum of electronic and thermal Free Energies -1073.515638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2062 1.6112 -0.2849 2.7467

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9716 -144.1886 -152.7592 2.2589 -4.3738 4.0820

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