GENERAL INFO

Title: 000056845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 N 2 O 3
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: -1154.26918181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6633 -6.6660 -2.1089 7.1868

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8306 -158.5398 -157.3793 -15.3678 5.2260 6.0307

JOB |

Energies

Energy Value Units
SCF Done: -1154.26916532 Eh
Zero-point correction 0.519398 Eh
Thermal correction to Energy 0.548201 Eh
Thermal correction to Enthalpy 0.549145 Eh
Thermal correction to Gibbs Free Energy 0.452594 Eh
Sum of electronic and zero-point Energies -1153.749768 Eh
Sum of electronic and thermal Energies -1153.720964 Eh
Sum of electronic and thermal Enthalpies -1153.720020 Eh
Sum of electronic and thermal Free Energies -1153.816571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2025 6.8404 -1.8481 7.1870

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4620 -160.9277 -157.9723 -15.7300 -4.9945 -5.9812

Report data Creative Commons License
This HTML file Creative Commons License