GENERAL INFO

Title: 000054700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 N 4 O 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: -1261.28501335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7863 3.8198 -1.9421 4.6425

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2657 -169.1345 -162.6786 5.4237 -7.4909 0.9631

JOB |

Energies

Energy Value Units
SCF Done: -1261.28495038 Eh
Zero-point correction 0.488050 Eh
Thermal correction to Energy 0.515604 Eh
Thermal correction to Enthalpy 0.516549 Eh
Thermal correction to Gibbs Free Energy 0.424130 Eh
Sum of electronic and zero-point Energies -1260.796900 Eh
Sum of electronic and thermal Energies -1260.769346 Eh
Sum of electronic and thermal Enthalpies -1260.768402 Eh
Sum of electronic and thermal Free Energies -1260.860820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9378 1.7734 1.7038 4.6426

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2203 -172.3563 -162.3257 2.8589 -5.1720 -5.1379

Report data Creative Commons License
This HTML file Creative Commons License