GENERAL INFO

Title: 000250408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N2O7
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: -1256.17685100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9901 4.0525 -3.2054 6.5283

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1576 -147.5216 -145.7312 -4.0669 -3.0160 10.4491

JOB |

Energies

Energy Value Units
SCF Done: -1256.17682692 Eh
Zero-point correction 0.346602 Eh
Thermal correction to Energy 0.373006 Eh
Thermal correction to Enthalpy 0.373950 Eh
Thermal correction to Gibbs Free Energy 0.286831 Eh
Sum of electronic and zero-point Energies -1255.830225 Eh
Sum of electronic and thermal Energies -1255.803821 Eh
Sum of electronic and thermal Enthalpies -1255.802877 Eh
Sum of electronic and thermal Free Energies -1255.889996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6781 6.3019 0.2937 6.5281

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9622 -147.7910 -135.6912 -10.5208 -4.1691 2.7871

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