GENERAL INFO

Title: 000216197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N2O6
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: -1257.21919084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1751 -2.6989 -6.9207 7.5207

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6533 -150.6866 -148.3555 9.0969 -5.5635 3.6587

JOB |

Energies

Energy Value Units
SCF Done: -1257.21909833 Eh
Zero-point correction 0.357138 Eh
Thermal correction to Energy 0.382634 Eh
Thermal correction to Enthalpy 0.383578 Eh
Thermal correction to Gibbs Free Energy 0.296772 Eh
Sum of electronic and zero-point Energies -1256.861960 Eh
Sum of electronic and thermal Energies -1256.836464 Eh
Sum of electronic and thermal Enthalpies -1256.835520 Eh
Sum of electronic and thermal Free Energies -1256.922327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3675 0.0038 7.3951 7.5205

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5324 -156.1105 -146.5499 -5.5477 -0.5504 -2.1071

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