GENERAL INFO

Title: 000053484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 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: -1149.74739327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6938 2.9012 -1.0176 3.1518

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4873 -127.9370 -155.5793 -15.9510 -19.2398 11.7756

JOB |

Energies

Energy Value Units
SCF Done: -1149.74734917 Eh
Zero-point correction 0.442233 Eh
Thermal correction to Energy 0.469073 Eh
Thermal correction to Enthalpy 0.470017 Eh
Thermal correction to Gibbs Free Energy 0.383592 Eh
Sum of electronic and zero-point Energies -1149.305116 Eh
Sum of electronic and thermal Energies -1149.278276 Eh
Sum of electronic and thermal Enthalpies -1149.277332 Eh
Sum of electronic and thermal Free Energies -1149.363758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9866 -1.8074 2.3864 3.1520

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6287 -132.7808 -158.6101 25.8098 6.6889 -8.0691

Report data Creative Commons License
This HTML file Creative Commons License