GENERAL INFO

Title: 000267389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165203
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: -1370.44693298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0118 3.8221 -0.0377 3.8223

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3601 -155.3276 -166.7735 0.2185 1.7933 -0.1289

JOB |

Energies

Energy Value Units
SCF Done: -1370.44693468 Eh
Zero-point correction 0.367180 Eh
Thermal correction to Energy 0.394692 Eh
Thermal correction to Enthalpy 0.395636 Eh
Thermal correction to Gibbs Free Energy 0.303958 Eh
Sum of electronic and zero-point Energies -1370.079754 Eh
Sum of electronic and thermal Energies -1370.052243 Eh
Sum of electronic and thermal Enthalpies -1370.051299 Eh
Sum of electronic and thermal Free Energies -1370.142977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 3.8222 0.0143 3.8223

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4274 -158.4419 -166.7067 0.0064 2.8962 0.0020

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