GENERAL INFO

Title: 000203176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 N 2 O 4
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: -1189.02769639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9571 0.7637 0.5879 1.3583

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2359 -165.9064 -157.6129 16.6779 -0.5063 -2.4031

JOB |

Energies

Energy Value Units
SCF Done: -1189.02771358 Eh
Zero-point correction 0.473361 Eh
Thermal correction to Energy 0.499846 Eh
Thermal correction to Enthalpy 0.500790 Eh
Thermal correction to Gibbs Free Energy 0.412169 Eh
Sum of electronic and zero-point Energies -1188.554353 Eh
Sum of electronic and thermal Energies -1188.527867 Eh
Sum of electronic and thermal Enthalpies -1188.526923 Eh
Sum of electronic and thermal Free Energies -1188.615545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9458 -0.8354 0.5025 1.3582

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5867 -167.0193 -157.1750 15.7379 1.9735 1.3664

Report data Creative Commons License
This HTML file Creative Commons License