GENERAL INFO

Title: 000042408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 24 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: -1075.09981071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6653 -1.5243 0.6301 1.7785

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7356 -147.8934 -156.6208 4.8746 5.2768 5.5904

JOB |

Energies

Energy Value Units
SCF Done: -1075.09980825 Eh
Zero-point correction 0.420716 Eh
Thermal correction to Energy 0.443245 Eh
Thermal correction to Enthalpy 0.444189 Eh
Thermal correction to Gibbs Free Energy 0.369428 Eh
Sum of electronic and zero-point Energies -1074.679092 Eh
Sum of electronic and thermal Energies -1074.656564 Eh
Sum of electronic and thermal Enthalpies -1074.655619 Eh
Sum of electronic and thermal Free Energies -1074.730380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7023 1.5193 0.6005 1.7782

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5131 -147.9001 -156.8378 4.9161 -4.9522 -5.6855

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