GENERAL INFO

Title: 000177336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 N 3 O 2
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: -1170.10655433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5652 7.5736 1.9706 8.2355

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6817 -146.8748 -164.3674 -26.0543 -4.9889 0.0542

JOB |

Energies

Energy Value Units
SCF Done: -1170.10651269 Eh
Zero-point correction 0.496769 Eh
Thermal correction to Energy 0.522948 Eh
Thermal correction to Enthalpy 0.523892 Eh
Thermal correction to Gibbs Free Energy 0.436360 Eh
Sum of electronic and zero-point Energies -1169.609744 Eh
Sum of electronic and thermal Energies -1169.583565 Eh
Sum of electronic and thermal Enthalpies -1169.582621 Eh
Sum of electronic and thermal Free Energies -1169.670153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7591 7.5546 -1.7718 8.2355

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9407 -149.2604 -164.2675 27.7529 -4.8610 0.4286

Report data Creative Commons License
This HTML file Creative Commons License