GENERAL INFO

Title: 000278613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N2O5
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: -1144.02062772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6469 -2.4690 2.6076 5.8727

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5348 -151.5001 -127.2653 -14.3876 -8.2292 1.1882

JOB |

Energies

Energy Value Units
SCF Done: -1144.02062514 Eh
Zero-point correction 0.350198 Eh
Thermal correction to Energy 0.372607 Eh
Thermal correction to Enthalpy 0.373551 Eh
Thermal correction to Gibbs Free Energy 0.295424 Eh
Sum of electronic and zero-point Energies -1143.670427 Eh
Sum of electronic and thermal Energies -1143.648018 Eh
Sum of electronic and thermal Enthalpies -1143.647074 Eh
Sum of electronic and thermal Free Energies -1143.725201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8082 -2.7755 -1.9136 5.8723

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8701 -151.3805 -129.2622 12.5965 -10.0988 2.6245

Report data Creative Commons License
This HTML file Creative Commons License