GENERAL INFO

Title: 000149339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 3 O 10
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: -1610.60149679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2641 0.7362 -2.8399 7.8342

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1914 -179.6687 -179.5398 22.9241 22.0440 -6.3962

JOB |

Energies

Energy Value Units
SCF Done: -1610.60151591 Eh
Zero-point correction 0.338734 Eh
Thermal correction to Energy 0.370482 Eh
Thermal correction to Enthalpy 0.371426 Eh
Thermal correction to Gibbs Free Energy 0.269108 Eh
Sum of electronic and zero-point Energies -1610.262782 Eh
Sum of electronic and thermal Energies -1610.231034 Eh
Sum of electronic and thermal Enthalpies -1610.230090 Eh
Sum of electronic and thermal Free Energies -1610.332408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1893 1.6506 -2.6414 7.8350

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4040 -174.9623 -181.3271 19.3601 25.6600 -4.7850

Report data Creative Commons License
This HTML file Creative Commons License