GENERAL INFO

Title: 000284046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N2O8
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: -1368.01021289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9900 -7.6336 -0.1456 8.6147

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4151 -166.8188 -160.7229 15.1255 13.3194 5.8941

JOB |

Energies

Energy Value Units
SCF Done: -1368.01020128 Eh
Zero-point correction 0.333528 Eh
Thermal correction to Energy 0.360660 Eh
Thermal correction to Enthalpy 0.361605 Eh
Thermal correction to Gibbs Free Energy 0.272057 Eh
Sum of electronic and zero-point Energies -1367.676673 Eh
Sum of electronic and thermal Energies -1367.649541 Eh
Sum of electronic and thermal Enthalpies -1367.648597 Eh
Sum of electronic and thermal Free Energies -1367.738144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9510 7.2234 -2.5350 8.6147

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7193 -164.5644 -167.1649 -17.9728 0.0737 5.5370

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