GENERAL INFO

Title: 000282403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191353
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: -1073.93718202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5941 -3.3020 -0.3869 3.3773

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9019 -143.7472 -142.9678 2.7186 -9.3323 -1.4175

JOB |

Energies

Energy Value Units
SCF Done: -1073.93720001 Eh
Zero-point correction 0.397431 Eh
Thermal correction to Energy 0.419675 Eh
Thermal correction to Enthalpy 0.420619 Eh
Thermal correction to Gibbs Free Energy 0.344380 Eh
Sum of electronic and zero-point Energies -1073.539769 Eh
Sum of electronic and thermal Energies -1073.517525 Eh
Sum of electronic and thermal Enthalpies -1073.516581 Eh
Sum of electronic and thermal Free Energies -1073.592820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3865 -3.3189 0.4930 3.3775

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6429 -143.5319 -142.6863 -2.0905 -8.8389 2.1093

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