GENERAL INFO

Title: 000093126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 22 N 2
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: -1073.91106708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2763 0.0018 -0.0663 6.2766

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2852 -138.2049 -167.1648 -0.0809 -0.6163 -5.5570

JOB |

Energies

Energy Value Units
SCF Done: -1073.91106799 Eh
Zero-point correction 0.396407 Eh
Thermal correction to Energy 0.419638 Eh
Thermal correction to Enthalpy 0.420582 Eh
Thermal correction to Gibbs Free Energy 0.341028 Eh
Sum of electronic and zero-point Energies -1073.514661 Eh
Sum of electronic and thermal Energies -1073.491430 Eh
Sum of electronic and thermal Enthalpies -1073.490486 Eh
Sum of electronic and thermal Free Energies -1073.570040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2765 0.0019 0.0039 6.2765

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1536 -138.3789 -166.9969 -0.0170 -0.0295 -5.9923

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