GENERAL INFO

Title: 000220611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H31N3O
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: -1094.86945793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8385 0.1726 0.5220 1.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2471 -150.2692 -159.9365 7.8284 -6.1914 -3.6128

JOB |

Energies

Energy Value Units
SCF Done: -1094.86945800 Eh
Zero-point correction 0.484543 Eh
Thermal correction to Energy 0.512607 Eh
Thermal correction to Enthalpy 0.513551 Eh
Thermal correction to Gibbs Free Energy 0.420149 Eh
Sum of electronic and zero-point Energies -1094.384915 Eh
Sum of electronic and thermal Energies -1094.356851 Eh
Sum of electronic and thermal Enthalpies -1094.355907 Eh
Sum of electronic and thermal Free Energies -1094.449309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8375 0.1583 -0.5281 1.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5235 -150.5954 -159.9998 -7.4852 -5.9513 3.4866

Report data Creative Commons License
This HTML file Creative Commons License