GENERAL INFO

Title: 000049706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 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: -941.272271369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6819 -1.5234 -0.3176 3.9972

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8950 -126.2788 -141.0125 1.3974 -3.5025 -1.2692

JOB |

Energies

Energy Value Units
SCF Done: -941.272286373 Eh
Zero-point correction 0.432230 Eh
Thermal correction to Energy 0.452629 Eh
Thermal correction to Enthalpy 0.453573 Eh
Thermal correction to Gibbs Free Energy 0.383964 Eh
Sum of electronic and zero-point Energies -940.840057 Eh
Sum of electronic and thermal Energies -940.819658 Eh
Sum of electronic and thermal Enthalpies -940.818713 Eh
Sum of electronic and thermal Free Energies -940.888323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6527 -1.5522 0.4753 3.9972

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8495 -126.5790 -141.1137 -2.5134 -3.2051 -0.0384

Report data Creative Commons License
This HTML file Creative Commons License