GENERAL INFO

Title: 000165140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 24 N 7
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1348.42971719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2042 -3.5172 0.1696 8.9280

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8732 -100.7503 -184.8213 6.9225 9.9488 -8.3607

JOB |

Energies

Energy Value Units
SCF Done: -1348.42967159 Eh
Zero-point correction 0.449431 Eh
Thermal correction to Energy 0.476484 Eh
Thermal correction to Enthalpy 0.477428 Eh
Thermal correction to Gibbs Free Energy 0.392223 Eh
Sum of electronic and zero-point Energies -1347.980240 Eh
Sum of electronic and thermal Energies -1347.953188 Eh
Sum of electronic and thermal Enthalpies -1347.952243 Eh
Sum of electronic and thermal Free Energies -1348.037448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4135 3.1323 0.0319 8.9777

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6862 -100.4706 -186.1023 -6.8217 -6.8701 -3.5259

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