GENERAL INFO

Title: 000234729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2O7
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: -1255.09787167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0170 2.2532 1.0258 6.5064

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5559 -143.7163 -149.4334 20.5079 15.6217 0.5462

JOB |

Energies

Energy Value Units
SCF Done: -1255.09788186 Eh
Zero-point correction 0.324860 Eh
Thermal correction to Energy 0.350869 Eh
Thermal correction to Enthalpy 0.351813 Eh
Thermal correction to Gibbs Free Energy 0.264345 Eh
Sum of electronic and zero-point Energies -1254.773022 Eh
Sum of electronic and thermal Energies -1254.747013 Eh
Sum of electronic and thermal Enthalpies -1254.746069 Eh
Sum of electronic and thermal Free Energies -1254.833537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0086 -2.3563 0.8232 6.5064

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7516 -144.0594 -149.5479 21.9579 -13.7344 0.1391

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