GENERAL INFO

Title: 000037356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 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: -868.750975391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3899 0.1929 0.4547 0.6293

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8573 -127.8816 -129.9331 -0.2648 -5.3152 1.0235

JOB |

Energies

Energy Value Units
SCF Done: -868.750906420 Eh
Zero-point correction 0.401169 Eh
Thermal correction to Energy 0.421894 Eh
Thermal correction to Enthalpy 0.422838 Eh
Thermal correction to Gibbs Free Energy 0.350307 Eh
Sum of electronic and zero-point Energies -868.349737 Eh
Sum of electronic and thermal Energies -868.329012 Eh
Sum of electronic and thermal Enthalpies -868.328068 Eh
Sum of electronic and thermal Free Energies -868.400599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3302 -0.2346 -0.4826 0.6301

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1350 -127.5942 -130.1076 -1.9639 5.2056 0.0060

Report data Creative Commons License
This HTML file Creative Commons License