GENERAL INFO

Title: 000106491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 29 N 1
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: -985.343926943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5848 0.8896 -0.2732 6.6503

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.8269 -153.7649 -141.0392 7.7776 -3.7722 -5.1286

JOB |

Energies

Energy Value Units
SCF Done: -985.343944569 Eh
Zero-point correction 0.463252 Eh
Thermal correction to Energy 0.487617 Eh
Thermal correction to Enthalpy 0.488561 Eh
Thermal correction to Gibbs Free Energy 0.405687 Eh
Sum of electronic and zero-point Energies -984.880692 Eh
Sum of electronic and thermal Energies -984.856328 Eh
Sum of electronic and thermal Enthalpies -984.855383 Eh
Sum of electronic and thermal Free Energies -984.938258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5773 0.9749 0.0962 6.6498

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.5235 -148.9346 -145.9747 9.4594 -0.3239 -8.1013

Report data Creative Commons License
This HTML file Creative Commons License