GENERAL INFO

Title: 000294931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N2O5
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: -1107.19187539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8737 0.7363 -0.2730 3.9525

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4246 -140.6542 -128.7447 -8.5874 -2.8360 -6.2183

JOB |

Energies

Energy Value Units
SCF Done: -1107.19189957 Eh
Zero-point correction 0.365111 Eh
Thermal correction to Energy 0.388799 Eh
Thermal correction to Enthalpy 0.389743 Eh
Thermal correction to Gibbs Free Energy 0.310232 Eh
Sum of electronic and zero-point Energies -1106.826789 Eh
Sum of electronic and thermal Energies -1106.803101 Eh
Sum of electronic and thermal Enthalpies -1106.802157 Eh
Sum of electronic and thermal Free Energies -1106.881667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5707 0.7158 1.5349 3.9520

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4711 -142.3724 -127.9112 9.5027 4.0774 1.2507

Report data Creative Commons License
This HTML file Creative Commons License