GENERAL INFO

Title: 000024321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 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: -866.376257144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0074 0.0114 -0.7857 0.7858

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0671 -127.9736 -115.4199 -0.1492 -0.0969 -0.0656

JOB |

Energies

Energy Value Units
SCF Done: -866.376269869 Eh
Zero-point correction 0.357482 Eh
Thermal correction to Energy 0.376464 Eh
Thermal correction to Enthalpy 0.377408 Eh
Thermal correction to Gibbs Free Energy 0.306037 Eh
Sum of electronic and zero-point Energies -866.018788 Eh
Sum of electronic and thermal Energies -865.999806 Eh
Sum of electronic and thermal Enthalpies -865.998861 Eh
Sum of electronic and thermal Free Energies -866.070233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0085 -0.0017 -0.7855 0.7856

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8694 -128.1690 -115.4435 0.0508 -0.0641 -0.1124

Report data Creative Commons License
This HTML file Creative Commons License