GENERAL INFO

Title: 000268690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20N2O7
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: -1370.32796369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1654 -2.5828 -1.7154 4.4309

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8942 -152.0451 -175.2089 4.0837 1.3381 1.2362

JOB |

Energies

Energy Value Units
SCF Done: -1370.32803445 Eh
Zero-point correction 0.365383 Eh
Thermal correction to Energy 0.392360 Eh
Thermal correction to Enthalpy 0.393304 Eh
Thermal correction to Gibbs Free Energy 0.305858 Eh
Sum of electronic and zero-point Energies -1369.962651 Eh
Sum of electronic and thermal Energies -1369.935675 Eh
Sum of electronic and thermal Enthalpies -1369.934730 Eh
Sum of electronic and thermal Free Energies -1370.022176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7575 1.8627 1.4297 4.4309

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9766 -152.8333 -174.1901 -0.5758 -1.5581 0.0425

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