GENERAL INFO

Title: 000025748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 4 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: -1254.53567720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9768 -0.1597 -1.0264 2.2331

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4676 -147.7564 -148.2824 -8.3089 -15.0250 2.3396

JOB |

Energies

Energy Value Units
SCF Done: -1254.53555985 Eh
Zero-point correction 0.380007 Eh
Thermal correction to Energy 0.405901 Eh
Thermal correction to Enthalpy 0.406845 Eh
Thermal correction to Gibbs Free Energy 0.324088 Eh
Sum of electronic and zero-point Energies -1254.155553 Eh
Sum of electronic and thermal Energies -1254.129659 Eh
Sum of electronic and thermal Enthalpies -1254.128715 Eh
Sum of electronic and thermal Free Energies -1254.211472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0284 -0.1716 0.9174 2.2328

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9858 -147.3575 -149.5692 8.2732 -13.9848 -2.7775

Report data Creative Commons License
This HTML file Creative Commons License