GENERAL INFO

Title: 000242920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H21N
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: -1018.59513605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0538 2.7286 -1.4432 3.0872

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3473 -158.2075 -147.7616 2.7547 -6.1533 9.5843

JOB |

Energies

Energy Value Units
SCF Done: -1018.59510846 Eh
Zero-point correction 0.381258 Eh
Thermal correction to Energy 0.402264 Eh
Thermal correction to Enthalpy 0.403208 Eh
Thermal correction to Gibbs Free Energy 0.329445 Eh
Sum of electronic and zero-point Energies -1018.213850 Eh
Sum of electronic and thermal Energies -1018.192845 Eh
Sum of electronic and thermal Enthalpies -1018.191901 Eh
Sum of electronic and thermal Free Energies -1018.265664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0672 -2.7335 -1.4335 3.0873

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2449 -157.8811 -148.2495 3.5813 6.4555 -9.2977

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