GENERAL INFO

Title: 000256605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162531
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: -1331.23637565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5534 0.8665 -1.8403 2.5594

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1598 -144.2712 -174.6854 -2.5294 3.8484 18.4272

JOB |

Energies

Energy Value Units
SCF Done: -1331.23639862 Eh
Zero-point correction 0.351638 Eh
Thermal correction to Energy 0.378469 Eh
Thermal correction to Enthalpy 0.379413 Eh
Thermal correction to Gibbs Free Energy 0.291472 Eh
Sum of electronic and zero-point Energies -1330.884761 Eh
Sum of electronic and thermal Energies -1330.857929 Eh
Sum of electronic and thermal Enthalpies -1330.856985 Eh
Sum of electronic and thermal Free Energies -1330.944926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8079 -1.9957 1.3845 2.5597

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8163 -147.7831 -165.2495 -10.6575 3.8572 23.3605

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