GENERAL INFO

Title: 000030704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 33 N 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: -911.612606312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3540 -0.1729 -0.0014 0.3940

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3793 -140.5414 -135.9061 0.3257 -0.6640 0.1570

JOB |

Energies

Energy Value Units
SCF Done: -911.612464578 Eh
Zero-point correction 0.502164 Eh
Thermal correction to Energy 0.522165 Eh
Thermal correction to Enthalpy 0.523109 Eh
Thermal correction to Gibbs Free Energy 0.455109 Eh
Sum of electronic and zero-point Energies -911.110301 Eh
Sum of electronic and thermal Energies -911.090300 Eh
Sum of electronic and thermal Enthalpies -911.089356 Eh
Sum of electronic and thermal Free Energies -911.157356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3385 0.2010 0.0034 0.3937

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4306 -140.4955 -135.9223 -0.0226 0.7559 0.1324

Report data Creative Commons License
This HTML file Creative Commons License