GENERAL INFO

Title: 000069324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -910.682013111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4378 2.8097 2.0988 3.5343

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9910 -135.3817 -138.9852 -11.2405 -12.0555 2.7122

JOB |

Energies

Energy Value Units
SCF Done: -910.681920681 Eh
Zero-point correction 0.487005 Eh
Thermal correction to Energy 0.512061 Eh
Thermal correction to Enthalpy 0.513005 Eh
Thermal correction to Gibbs Free Energy 0.426424 Eh
Sum of electronic and zero-point Energies -910.194915 Eh
Sum of electronic and thermal Energies -910.169860 Eh
Sum of electronic and thermal Enthalpies -910.168916 Eh
Sum of electronic and thermal Free Energies -910.255497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4502 -3.4105 -0.8107 3.5343

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5059 -133.8389 -140.3093 16.6116 6.9470 0.7367

Report data Creative Commons License
This HTML file Creative Commons License