GENERAL INFO

Title: 000280745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H27N3
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: -979.290868007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4456 -3.4590 -10.2165 10.8826

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8406 -140.5818 -168.8474 -0.5751 -4.0462 -7.3892

JOB |

Energies

Energy Value Units
SCF Done: -979.290842562 Eh
Zero-point correction 0.436701 Eh
Thermal correction to Energy 0.458288 Eh
Thermal correction to Enthalpy 0.459232 Eh
Thermal correction to Gibbs Free Energy 0.389229 Eh
Sum of electronic and zero-point Energies -978.854141 Eh
Sum of electronic and thermal Energies -978.832555 Eh
Sum of electronic and thermal Enthalpies -978.831611 Eh
Sum of electronic and thermal Free Energies -978.901614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4124 3.2654 -10.2846 10.8826

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8608 -140.4167 -171.5378 -0.5431 4.2763 7.3982

Report data Creative Commons License
This HTML file Creative Commons License