GENERAL INFO

Title: 000293773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N2O8
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: -1446.74587598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8711 -1.0673 0.2166 6.9569

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.0890 -165.8134 -177.3050 16.4200 -5.5447 -11.2901

JOB |

Energies

Energy Value Units
SCF Done: -1446.74591826 Eh
Zero-point correction 0.395263 Eh
Thermal correction to Energy 0.422856 Eh
Thermal correction to Enthalpy 0.423801 Eh
Thermal correction to Gibbs Free Energy 0.332457 Eh
Sum of electronic and zero-point Energies -1446.350656 Eh
Sum of electronic and thermal Energies -1446.323062 Eh
Sum of electronic and thermal Enthalpies -1446.322118 Eh
Sum of electronic and thermal Free Energies -1446.413461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7869 1.5196 0.1584 6.9567

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.5139 -169.9481 -167.8416 -2.9281 6.4653 16.4481

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