GENERAL INFO

Title: 000224694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22N2O7
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: -1295.52637340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8386 0.8937 -4.1725 7.2317

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3547 -142.5843 -149.3478 5.5071 -22.0212 4.9870

JOB |

Energies

Energy Value Units
SCF Done: -1295.52629986 Eh
Zero-point correction 0.377568 Eh
Thermal correction to Energy 0.404211 Eh
Thermal correction to Enthalpy 0.405155 Eh
Thermal correction to Gibbs Free Energy 0.315437 Eh
Sum of electronic and zero-point Energies -1295.148732 Eh
Sum of electronic and thermal Energies -1295.122089 Eh
Sum of electronic and thermal Enthalpies -1295.121144 Eh
Sum of electronic and thermal Free Energies -1295.210863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9886 -1.4055 3.8027 7.2318

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7949 -138.6741 -151.7516 5.6064 -20.9169 -0.4086

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