GENERAL INFO

Title: 000236706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N2O8
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: -1331.36834487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -0.0006 -1.6567 1.6567

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9475 -120.6277 -152.9041 0.7877 0.0040 -0.0165

JOB |

Energies

Energy Value Units
SCF Done: -1331.36836338 Eh
Zero-point correction 0.348594 Eh
Thermal correction to Energy 0.377783 Eh
Thermal correction to Enthalpy 0.378728 Eh
Thermal correction to Gibbs Free Energy 0.281667 Eh
Sum of electronic and zero-point Energies -1331.019769 Eh
Sum of electronic and thermal Energies -1330.990580 Eh
Sum of electronic and thermal Enthalpies -1330.989636 Eh
Sum of electronic and thermal Free Energies -1331.086697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0003 1.6569 1.6569

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9659 -120.6111 -153.0780 0.4676 -0.0003 0.0003

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