GENERAL INFO

Title: 000089914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 21 N 1
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: -1018.61119100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6474 -0.1070 0.0170 2.6497

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4948 -147.1922 -140.4232 -4.2244 0.0877 -0.0194

JOB |

Energies

Energy Value Units
SCF Done: -1018.61110454 Eh
Zero-point correction 0.380945 Eh
Thermal correction to Energy 0.401434 Eh
Thermal correction to Enthalpy 0.402378 Eh
Thermal correction to Gibbs Free Energy 0.332803 Eh
Sum of electronic and zero-point Energies -1018.230159 Eh
Sum of electronic and thermal Energies -1018.209671 Eh
Sum of electronic and thermal Enthalpies -1018.208726 Eh
Sum of electronic and thermal Free Energies -1018.278302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5266 -0.7983 0.0014 2.6497

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4097 -143.5212 -140.4248 -9.2992 0.0293 0.0423

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