GENERAL INFO

Title: 000145346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 24 N 4
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: -1184.49484400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0006 0.0011 0.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2566 -162.9530 -162.9645 -0.0095 -0.0029 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1184.49484550 Eh
Zero-point correction 0.432677 Eh
Thermal correction to Energy 0.456288 Eh
Thermal correction to Enthalpy 0.457233 Eh
Thermal correction to Gibbs Free Energy 0.381399 Eh
Sum of electronic and zero-point Energies -1184.062169 Eh
Sum of electronic and thermal Energies -1184.038557 Eh
Sum of electronic and thermal Enthalpies -1184.037613 Eh
Sum of electronic and thermal Free Energies -1184.113447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0006 0.0011 0.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2565 -162.9530 -162.9645 -0.0096 -0.0030 -0.0005

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