GENERAL INFO

Title: 000181022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 1 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: -1058.30588987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2574 0.4561 -2.1853 4.8072

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2528 -133.4775 -150.7676 -2.7708 -3.1313 -5.4843

JOB |

Energies

Energy Value Units
SCF Done: -1058.30587821 Eh
Zero-point correction 0.439321 Eh
Thermal correction to Energy 0.462791 Eh
Thermal correction to Enthalpy 0.463735 Eh
Thermal correction to Gibbs Free Energy 0.383327 Eh
Sum of electronic and zero-point Energies -1057.866557 Eh
Sum of electronic and thermal Energies -1057.843088 Eh
Sum of electronic and thermal Enthalpies -1057.842143 Eh
Sum of electronic and thermal Free Energies -1057.922552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1263 -1.7323 -1.7548 4.8070

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0979 -132.7979 -151.2916 2.4114 4.1759 2.2405

Report data Creative Commons License
This HTML file Creative Commons License