GENERAL INFO

Title: 000223156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H21N
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: -942.512608193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2899 -0.8464 -0.0176 0.8949

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2507 -126.2104 -138.2770 -4.9798 -4.2273 -4.3350

JOB |

Energies

Energy Value Units
SCF Done: -942.512497639 Eh
Zero-point correction 0.370345 Eh
Thermal correction to Energy 0.389894 Eh
Thermal correction to Enthalpy 0.390838 Eh
Thermal correction to Gibbs Free Energy 0.321150 Eh
Sum of electronic and zero-point Energies -942.142153 Eh
Sum of electronic and thermal Energies -942.122604 Eh
Sum of electronic and thermal Enthalpies -942.121660 Eh
Sum of electronic and thermal Free Energies -942.191347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3053 -0.8070 0.2373 0.8948

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5981 -124.6787 -140.5622 3.3533 -4.7010 1.4029

Report data Creative Commons License
This HTML file Creative Commons License