GENERAL INFO

Title: 000133822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 3 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: -1424.44733869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7946 -0.3055 2.6597 6.3832

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.6048 -177.6007 -169.6288 -23.0061 -5.5634 -0.8557

JOB |

Energies

Energy Value Units
SCF Done: -1424.44732628 Eh
Zero-point correction 0.360865 Eh
Thermal correction to Energy 0.388490 Eh
Thermal correction to Enthalpy 0.389434 Eh
Thermal correction to Gibbs Free Energy 0.296904 Eh
Sum of electronic and zero-point Energies -1424.086461 Eh
Sum of electronic and thermal Energies -1424.058836 Eh
Sum of electronic and thermal Enthalpies -1424.057892 Eh
Sum of electronic and thermal Free Energies -1424.150423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8855 -0.3755 2.4421 6.3831

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5556 -173.4317 -169.1799 -21.7069 -0.1878 1.6850

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