GENERAL INFO

Title: 000220592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H25N3
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: -1092.27349408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1189 -3.8090 5.1941 6.4422

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2341 -141.9950 -169.9485 -0.9013 -1.1758 3.0743

JOB |

Energies

Energy Value Units
SCF Done: -1092.27348021 Eh
Zero-point correction 0.425733 Eh
Thermal correction to Energy 0.452102 Eh
Thermal correction to Enthalpy 0.453046 Eh
Thermal correction to Gibbs Free Energy 0.366061 Eh
Sum of electronic and zero-point Energies -1091.847747 Eh
Sum of electronic and thermal Energies -1091.821378 Eh
Sum of electronic and thermal Enthalpies -1091.820434 Eh
Sum of electronic and thermal Free Energies -1091.907419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0927 -4.1069 -4.9628 6.4424

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1745 -143.5776 -169.6271 0.1205 0.2718 -5.3804

Report data Creative Commons License
This HTML file Creative Commons License