GENERAL INFO

Title: 000276807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N2O6
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: -1064.47207937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2864 -4.9863 -0.5811 6.6010

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3002 -110.6343 -128.1003 0.4541 -5.5336 -0.4671

JOB |

Energies

Energy Value Units
SCF Done: -1064.47207936 Eh
Zero-point correction 0.281511 Eh
Thermal correction to Energy 0.302639 Eh
Thermal correction to Enthalpy 0.303583 Eh
Thermal correction to Gibbs Free Energy 0.227700 Eh
Sum of electronic and zero-point Energies -1064.190569 Eh
Sum of electronic and thermal Energies -1064.169440 Eh
Sum of electronic and thermal Enthalpies -1064.168496 Eh
Sum of electronic and thermal Free Energies -1064.244380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6006 -4.7202 -0.3542 6.6009

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3430 -110.4451 -128.0599 -0.6100 -5.4335 -1.5418

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