GENERAL INFO

Title: 000183134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 23 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1309.85708065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1841 2.8282 0.6983 2.9190

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3814 -174.1934 -178.4342 15.9522 5.8974 -3.2257

JOB |

Energies

Energy Value Units
SCF Done: -1309.85705039 Eh
Zero-point correction 0.426054 Eh
Thermal correction to Energy 0.452748 Eh
Thermal correction to Enthalpy 0.453692 Eh
Thermal correction to Gibbs Free Energy 0.365906 Eh
Sum of electronic and zero-point Energies -1309.430996 Eh
Sum of electronic and thermal Energies -1309.404303 Eh
Sum of electronic and thermal Enthalpies -1309.403359 Eh
Sum of electronic and thermal Free Energies -1309.491145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0881 -2.7567 0.9557 2.9190

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5674 -178.3785 -175.0387 -16.9447 3.6299 -1.6271

Report data Creative Commons License
This HTML file Creative Commons License