GENERAL INFO

Title: 000073488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 4 O 6
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: -1329.65329481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4360 2.2887 -1.3685 2.7021

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8677 -167.0619 -163.7705 -11.8116 -24.8223 -5.4279

JOB |

Energies

Energy Value Units
SCF Done: -1329.65328612 Eh
Zero-point correction 0.384507 Eh
Thermal correction to Energy 0.411641 Eh
Thermal correction to Enthalpy 0.412585 Eh
Thermal correction to Gibbs Free Energy 0.325032 Eh
Sum of electronic and zero-point Energies -1329.268779 Eh
Sum of electronic and thermal Energies -1329.241645 Eh
Sum of electronic and thermal Enthalpies -1329.240701 Eh
Sum of electronic and thermal Free Energies -1329.328254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3315 2.3323 1.3230 2.7018

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1186 -166.6282 -166.3807 12.0848 -22.1586 5.4234

Report data Creative Commons License
This HTML file Creative Commons License