GENERAL INFO

Title: 000124226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 33 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: -948.698938961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6229 -0.2529 0.2157 2.6439

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5013 -137.4045 -138.0427 2.0456 0.3242 -0.1068

JOB |

Energies

Energy Value Units
SCF Done: -948.698918360 Eh
Zero-point correction 0.497816 Eh
Thermal correction to Energy 0.519731 Eh
Thermal correction to Enthalpy 0.520676 Eh
Thermal correction to Gibbs Free Energy 0.446027 Eh
Sum of electronic and zero-point Energies -948.201103 Eh
Sum of electronic and thermal Energies -948.179187 Eh
Sum of electronic and thermal Enthalpies -948.178243 Eh
Sum of electronic and thermal Free Energies -948.252892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6297 0.0040 0.2750 2.6441

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0371 -137.0853 -138.0250 1.3363 -0.1413 0.1108

Report data Creative Commons License
This HTML file Creative Commons License