GENERAL INFO

Title: 000126803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 N 4 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: -1597.54863890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1274 3.5082 0.8129 4.1826

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3528 -158.3514 -197.1098 28.3939 4.2039 5.9431

JOB |

Energies

Energy Value Units
SCF Done: -1597.54864332 Eh
Zero-point correction 0.461065 Eh
Thermal correction to Energy 0.493547 Eh
Thermal correction to Enthalpy 0.494491 Eh
Thermal correction to Gibbs Free Energy 0.391969 Eh
Sum of electronic and zero-point Energies -1597.087578 Eh
Sum of electronic and thermal Energies -1597.055097 Eh
Sum of electronic and thermal Enthalpies -1597.054153 Eh
Sum of electronic and thermal Free Energies -1597.156675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9721 -3.5851 -0.8670 4.1826

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8172 -161.9730 -197.0783 -29.3631 -4.3323 5.6576

Report data Creative Commons License
This HTML file Creative Commons License