GENERAL INFO

Title: 000207847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -949.094964451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7826 1.3502 0.2302 9.8780

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1787 -119.9697 -125.6906 -7.0291 0.1754 1.5106

JOB |

Energies

Energy Value Units
SCF Done: -949.094911228 Eh
Zero-point correction 0.512546 Eh
Thermal correction to Energy 0.534675 Eh
Thermal correction to Enthalpy 0.535620 Eh
Thermal correction to Gibbs Free Energy 0.461493 Eh
Sum of electronic and zero-point Energies -948.582365 Eh
Sum of electronic and thermal Energies -948.560236 Eh
Sum of electronic and thermal Enthalpies -948.559292 Eh
Sum of electronic and thermal Free Energies -948.633418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3416 -0.6016 -0.2762 9.3650

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6797 -120.1934 -126.0230 4.5248 -0.1339 0.7452

Report data Creative Commons License
This HTML file Creative Commons License