GENERAL INFO

Title: 000161515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 33 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: -1061.85618090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0858 -1.0208 0.0771 1.0273

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2197 -148.9519 -162.2630 1.3943 -2.4569 9.1669

JOB |

Energies

Energy Value Units
SCF Done: -1061.85604859 Eh
Zero-point correction 0.508920 Eh
Thermal correction to Energy 0.531710 Eh
Thermal correction to Enthalpy 0.532654 Eh
Thermal correction to Gibbs Free Energy 0.460242 Eh
Sum of electronic and zero-point Energies -1061.347128 Eh
Sum of electronic and thermal Energies -1061.324339 Eh
Sum of electronic and thermal Enthalpies -1061.323395 Eh
Sum of electronic and thermal Free Energies -1061.395807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0578 1.0079 0.1834 1.0261

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1592 -147.2582 -164.0261 1.1405 2.3926 -7.6503

Report data Creative Commons License
This HTML file Creative Commons License