GENERAL INFO

Title: 000130575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1635.62581804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1616 -2.7040 0.6755 4.2147

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7514 -199.6677 -197.1781 7.5329 -24.2259 9.4997

JOB |

Energies

Energy Value Units
SCF Done: -1635.62581410 Eh
Zero-point correction 0.470173 Eh
Thermal correction to Energy 0.502832 Eh
Thermal correction to Enthalpy 0.503776 Eh
Thermal correction to Gibbs Free Energy 0.404146 Eh
Sum of electronic and zero-point Energies -1635.155641 Eh
Sum of electronic and thermal Energies -1635.122982 Eh
Sum of electronic and thermal Enthalpies -1635.122038 Eh
Sum of electronic and thermal Free Energies -1635.221668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5157 -2.2531 0.5677 4.2141

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2524 -200.9770 -197.8104 1.6829 -21.8303 12.6014

Report data Creative Commons License
This HTML file Creative Commons License