GENERAL INFO

Title: 000128375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1481.85249553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6793 -1.1577 -5.3985 5.7710

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1959 -190.6697 -189.8247 -0.6574 16.9645 -6.9652

JOB |

Energies

Energy Value Units
SCF Done: -1481.85254763 Eh
Zero-point correction 0.405316 Eh
Thermal correction to Energy 0.435665 Eh
Thermal correction to Enthalpy 0.436610 Eh
Thermal correction to Gibbs Free Energy 0.338922 Eh
Sum of electronic and zero-point Energies -1481.447232 Eh
Sum of electronic and thermal Energies -1481.416882 Eh
Sum of electronic and thermal Enthalpies -1481.415938 Eh
Sum of electronic and thermal Free Energies -1481.513626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8553 -5.0414 -2.1100 5.7715

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9203 -193.8128 -185.5734 15.7347 8.9165 2.7621

Report data Creative Commons License
This HTML file Creative Commons License