GENERAL INFO

Title: 000273301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18N2O8
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: -1444.29199192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6879 -4.3141 -1.7831 8.1559

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.0418 -153.6057 -165.7563 -24.8642 -0.7806 -4.6497

JOB |

Energies

Energy Value Units
SCF Done: -1444.29189486 Eh
Zero-point correction 0.347657 Eh
Thermal correction to Energy 0.375509 Eh
Thermal correction to Enthalpy 0.376453 Eh
Thermal correction to Gibbs Free Energy 0.280646 Eh
Sum of electronic and zero-point Energies -1443.944238 Eh
Sum of electronic and thermal Energies -1443.916386 Eh
Sum of electronic and thermal Enthalpies -1443.915442 Eh
Sum of electronic and thermal Free Energies -1444.011248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3406 3.4200 0.9647 8.1555

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.3127 -148.5816 -164.5399 16.5781 -3.6139 -5.2822

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