GENERAL INFO

Title: 000197330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 5 O 7
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: -1461.41710503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6181 4.4077 1.1348 9.7461

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0566 -147.6812 -165.9269 15.4007 -4.4300 -5.1826

JOB |

Energies

Energy Value Units
SCF Done: -1461.41709423 Eh
Zero-point correction 0.426244 Eh
Thermal correction to Energy 0.456325 Eh
Thermal correction to Enthalpy 0.457269 Eh
Thermal correction to Gibbs Free Energy 0.362152 Eh
Sum of electronic and zero-point Energies -1460.990850 Eh
Sum of electronic and thermal Energies -1460.960770 Eh
Sum of electronic and thermal Enthalpies -1460.959826 Eh
Sum of electronic and thermal Free Energies -1461.054942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1361 3.0073 -1.5709 9.7458

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5381 -150.5450 -167.1283 -19.3167 -0.2501 1.6289

Report data Creative Commons License
This HTML file Creative Commons License