GENERAL INFO

Title: 000197033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 3
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: -978.157515707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5965 3.4989 0.6263 3.6043

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4736 -132.8651 -149.3434 9.9544 -6.2407 1.8772

JOB |

Energies

Energy Value Units
SCF Done: -978.157504992 Eh
Zero-point correction 0.411411 Eh
Thermal correction to Energy 0.433389 Eh
Thermal correction to Enthalpy 0.434333 Eh
Thermal correction to Gibbs Free Energy 0.357609 Eh
Sum of electronic and zero-point Energies -977.746094 Eh
Sum of electronic and thermal Energies -977.724116 Eh
Sum of electronic and thermal Enthalpies -977.723172 Eh
Sum of electronic and thermal Free Energies -977.799896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5157 -3.5071 0.6526 3.6043

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7996 -132.9227 -149.4104 9.9374 6.1296 -1.8367

Report data Creative Commons License
This HTML file Creative Commons License