GENERAL INFO

Title: 000179691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 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: -1262.43345319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9270 -3.1768 1.2765 3.5470

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5585 -171.6185 -168.6698 47.7143 -31.6064 0.5581

JOB |

Energies

Energy Value Units
SCF Done: -1262.43342853 Eh
Zero-point correction 0.503744 Eh
Thermal correction to Energy 0.534254 Eh
Thermal correction to Enthalpy 0.535198 Eh
Thermal correction to Gibbs Free Energy 0.433930 Eh
Sum of electronic and zero-point Energies -1261.929684 Eh
Sum of electronic and thermal Energies -1261.899175 Eh
Sum of electronic and thermal Enthalpies -1261.898231 Eh
Sum of electronic and thermal Free Energies -1261.999499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0210 -3.3751 0.3815 3.5468

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7262 -168.9649 -168.2923 54.1363 -17.6268 -1.3976

Report data Creative Commons License
This HTML file Creative Commons License