GENERAL INFO

Title: 000178508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104598
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: -1236.19909302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9946 -1.3190 5.1801 9.6170

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9886 -153.1167 -181.9409 -8.7078 19.8003 2.4736

JOB |

Energies

Energy Value Units
SCF Done: -1236.19911238 Eh
Zero-point correction 0.382572 Eh
Thermal correction to Energy 0.405646 Eh
Thermal correction to Enthalpy 0.406590 Eh
Thermal correction to Gibbs Free Energy 0.329609 Eh
Sum of electronic and zero-point Energies -1235.816540 Eh
Sum of electronic and thermal Energies -1235.793467 Eh
Sum of electronic and thermal Enthalpies -1235.792522 Eh
Sum of electronic and thermal Free Energies -1235.869503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8158 1.2001 5.4739 9.6173

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1045 -152.6295 -183.8678 -7.7116 -19.8211 -2.7773

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