GENERAL INFO

Title: 000244316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149356
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: -1331.39551412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8747 -0.8128 -1.0008 2.2752

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2887 -192.7554 -114.8068 14.8295 3.3917 -2.0761

JOB |

Energies

Energy Value Units
SCF Done: -1331.39546945 Eh
Zero-point correction 0.353709 Eh
Thermal correction to Energy 0.380162 Eh
Thermal correction to Enthalpy 0.381106 Eh
Thermal correction to Gibbs Free Energy 0.294005 Eh
Sum of electronic and zero-point Energies -1331.041760 Eh
Sum of electronic and thermal Energies -1331.015308 Eh
Sum of electronic and thermal Enthalpies -1331.014363 Eh
Sum of electronic and thermal Free Energies -1331.101464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6664 -2.1714 0.1281 2.2750

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5181 -140.0730 -176.8041 18.2632 -19.5285 21.7428

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