GENERAL INFO

Title: 000186024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 1 O 9
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: -1427.35149716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4213 1.7808 -0.7626 3.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2539 -167.0613 -160.4099 -2.0752 19.3128 2.4102

JOB |

Energies

Energy Value Units
SCF Done: -1427.35148967 Eh
Zero-point correction 0.354279 Eh
Thermal correction to Energy 0.380952 Eh
Thermal correction to Enthalpy 0.381897 Eh
Thermal correction to Gibbs Free Energy 0.294487 Eh
Sum of electronic and zero-point Energies -1426.997210 Eh
Sum of electronic and thermal Energies -1426.970537 Eh
Sum of electronic and thermal Enthalpies -1426.969593 Eh
Sum of electronic and thermal Free Energies -1427.057003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5802 0.3565 1.6838 3.1015

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8210 -157.2578 -169.2233 -20.5477 -2.6629 -1.5680

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