GENERAL INFO

Title: 000190363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 2 O 6
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: -1063.35479622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0722 4.3819 2.1512 5.3031

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5533 -122.6222 -127.6446 -5.8580 -12.6811 -9.8558

JOB |

Energies

Energy Value Units
SCF Done: -1063.35477034 Eh
Zero-point correction 0.262492 Eh
Thermal correction to Energy 0.282064 Eh
Thermal correction to Enthalpy 0.283008 Eh
Thermal correction to Gibbs Free Energy 0.211392 Eh
Sum of electronic and zero-point Energies -1063.092279 Eh
Sum of electronic and thermal Energies -1063.072706 Eh
Sum of electronic and thermal Enthalpies -1063.071762 Eh
Sum of electronic and thermal Free Energies -1063.143378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7094 4.4645 0.9195 5.3027

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7861 -124.4180 -121.9867 -10.5787 -11.9543 -7.7845

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