GENERAL INFO

Title: 000233200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135559
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: -1257.02376755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-364.2819 -152.6455 -147.1318 0.0012 12.4462 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -1257.02377324 Eh
Zero-point correction 0.356610 Eh
Thermal correction to Energy 0.381530 Eh
Thermal correction to Enthalpy 0.382474 Eh
Thermal correction to Gibbs Free Energy 0.295786 Eh
Sum of electronic and zero-point Energies -1256.667163 Eh
Sum of electronic and thermal Energies -1256.642243 Eh
Sum of electronic and thermal Enthalpies -1256.641299 Eh
Sum of electronic and thermal Free Energies -1256.727987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-364.2313 -147.1820 -152.6455 -12.8771 -0.0044 -0.0008

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