GENERAL INFO

Title: 000002225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 2 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: -1370.31958148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4060 2.8166 -2.9360 4.0888

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6315 -152.1739 -152.7773 -14.3764 15.2748 -1.0932

JOB |

Energies

Energy Value Units
SCF Done: -1370.31954268 Eh
Zero-point correction 0.363007 Eh
Thermal correction to Energy 0.391422 Eh
Thermal correction to Enthalpy 0.392366 Eh
Thermal correction to Gibbs Free Energy 0.301705 Eh
Sum of electronic and zero-point Energies -1369.956536 Eh
Sum of electronic and thermal Energies -1369.928121 Eh
Sum of electronic and thermal Enthalpies -1369.927177 Eh
Sum of electronic and thermal Free Energies -1370.017837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5584 3.5476 1.9543 4.0886

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1122 -149.5769 -154.1577 17.9812 9.9389 0.5448

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