GENERAL INFO

Title: 000264625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N2O7
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: -1257.39348100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6827 0.9828 3.5356 5.1988

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8086 -143.1638 -159.4646 9.0190 10.9476 6.8869

JOB |

Energies

Energy Value Units
SCF Done: -1257.39347670 Eh
Zero-point correction 0.372567 Eh
Thermal correction to Energy 0.397470 Eh
Thermal correction to Enthalpy 0.398415 Eh
Thermal correction to Gibbs Free Energy 0.316155 Eh
Sum of electronic and zero-point Energies -1257.020909 Eh
Sum of electronic and thermal Energies -1256.996006 Eh
Sum of electronic and thermal Enthalpies -1256.995062 Eh
Sum of electronic and thermal Free Energies -1257.077321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0594 1.8422 -2.6740 5.1984

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8545 -147.8173 -154.3001 -12.7212 10.5760 -6.8558

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