GENERAL INFO

Title: 000042553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 1 O 1
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: -983.150850630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7734 0.0820 1.2072 1.4360

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1727 -139.3773 -139.0719 -5.3638 2.1579 2.1818

JOB |

Energies

Energy Value Units
SCF Done: -983.150984149 Eh
Zero-point correction 0.436103 Eh
Thermal correction to Energy 0.457636 Eh
Thermal correction to Enthalpy 0.458580 Eh
Thermal correction to Gibbs Free Energy 0.387175 Eh
Sum of electronic and zero-point Energies -982.714881 Eh
Sum of electronic and thermal Energies -982.693348 Eh
Sum of electronic and thermal Enthalpies -982.692404 Eh
Sum of electronic and thermal Free Energies -982.763809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7799 0.0700 1.2041 1.4363

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2894 -142.0014 -139.1527 -6.0386 -1.6185 -2.6293

Report data Creative Commons License
This HTML file Creative Commons License