GENERAL INFO

Title: 000186225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 19 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: -1055.55039269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 2.6825 0.1590 2.6872

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5453 -137.4405 -162.0359 0.0011 -0.0008 0.2818

JOB |

Energies

Energy Value Units
SCF Done: -1055.55039269 Eh
Zero-point correction 0.367300 Eh
Thermal correction to Energy 0.386481 Eh
Thermal correction to Enthalpy 0.387426 Eh
Thermal correction to Gibbs Free Energy 0.320066 Eh
Sum of electronic and zero-point Energies -1055.183093 Eh
Sum of electronic and thermal Energies -1055.163911 Eh
Sum of electronic and thermal Enthalpies -1055.162967 Eh
Sum of electronic and thermal Free Energies -1055.230326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -2.6825 0.1597 2.6872

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5454 -137.7444 -162.0342 0.0009 0.0003 -0.2918

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