GENERAL INFO

Title: 000180739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 19 N 5
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: -1236.19732560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9501 -3.2461 -3.3411 8.3669

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.9632 -154.1049 -169.5191 15.5854 4.8633 4.0477

JOB |

Energies

Energy Value Units
SCF Done: -1236.19729555 Eh
Zero-point correction 0.383071 Eh
Thermal correction to Energy 0.405791 Eh
Thermal correction to Enthalpy 0.406735 Eh
Thermal correction to Gibbs Free Energy 0.329483 Eh
Sum of electronic and zero-point Energies -1235.814224 Eh
Sum of electronic and thermal Energies -1235.791505 Eh
Sum of electronic and thermal Enthalpies -1235.790560 Eh
Sum of electronic and thermal Free Energies -1235.867812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3187 -2.2354 3.3836 8.3671

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.0021 -149.9155 -170.2492 -4.6720 4.9912 -4.1375

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