GENERAL INFO

Title: 000292635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O6
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: -1101.30352884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7724 -0.4362 2.0757 6.1497

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0726 -114.2621 -124.8237 29.2803 -17.3965 2.2550

JOB |

Energies

Energy Value Units
SCF Done: -1101.30351256 Eh
Zero-point correction 0.262996 Eh
Thermal correction to Energy 0.285211 Eh
Thermal correction to Enthalpy 0.286155 Eh
Thermal correction to Gibbs Free Energy 0.209088 Eh
Sum of electronic and zero-point Energies -1101.040517 Eh
Sum of electronic and thermal Energies -1101.018301 Eh
Sum of electronic and thermal Enthalpies -1101.017357 Eh
Sum of electronic and thermal Free Energies -1101.094424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6889 0.0624 2.3374 6.1506

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3995 -115.7860 -121.1815 28.7781 -22.4241 0.1553

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