GENERAL INFO

Title: 000032542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -947.278730666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8890 0.3702 0.7794 1.2389

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1662 -137.7666 -148.5059 1.0938 0.9495 3.3986

JOB |

Energies

Energy Value Units
SCF Done: -947.278736425 Eh
Zero-point correction 0.458573 Eh
Thermal correction to Energy 0.480826 Eh
Thermal correction to Enthalpy 0.481770 Eh
Thermal correction to Gibbs Free Energy 0.406280 Eh
Sum of electronic and zero-point Energies -946.820163 Eh
Sum of electronic and thermal Energies -946.797910 Eh
Sum of electronic and thermal Enthalpies -946.796966 Eh
Sum of electronic and thermal Free Energies -946.872457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8871 -0.6015 0.6223 1.2393

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6347 -136.8105 -149.4921 1.1809 -0.4114 0.5772

Report data Creative Commons License
This HTML file Creative Commons License