GENERAL INFO

Title: 000048428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 2 O 5
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: -1184.46364214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5771 -0.5614 1.1775 1.4264

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1864 -152.6807 -146.3329 -5.5264 6.9851 5.3350

JOB |

Energies

Energy Value Units
SCF Done: -1184.46358580 Eh
Zero-point correction 0.396894 Eh
Thermal correction to Energy 0.423291 Eh
Thermal correction to Enthalpy 0.424235 Eh
Thermal correction to Gibbs Free Energy 0.337225 Eh
Sum of electronic and zero-point Energies -1184.066691 Eh
Sum of electronic and thermal Energies -1184.040295 Eh
Sum of electronic and thermal Enthalpies -1184.039350 Eh
Sum of electronic and thermal Free Energies -1184.126361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5547 -0.7153 1.1023 1.4263

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8178 -154.1503 -145.2887 -6.0800 6.0974 4.5758

Report data Creative Commons License
This HTML file Creative Commons License