GENERAL INFO

Title: 000043588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 7 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: -1420.42467717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4496 2.7252 -0.8738 2.8970

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.9362 -165.4268 -166.1524 -23.7920 -8.6675 -5.8180

JOB |

Energies

Energy Value Units
SCF Done: -1420.42465329 Eh
Zero-point correction 0.429534 Eh
Thermal correction to Energy 0.459767 Eh
Thermal correction to Enthalpy 0.460711 Eh
Thermal correction to Gibbs Free Energy 0.362589 Eh
Sum of electronic and zero-point Energies -1419.995119 Eh
Sum of electronic and thermal Energies -1419.964886 Eh
Sum of electronic and thermal Enthalpies -1419.963942 Eh
Sum of electronic and thermal Free Energies -1420.062064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6683 2.4841 1.3301 2.8959

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.6198 -170.7261 -163.8182 30.4743 0.3411 4.4781

Report data Creative Commons License
This HTML file Creative Commons License